modiagram (26jul12)

git-svn-id: svn://tug.org/texlive/trunk@27173 c570f23f-e606-0410-a88d-b1316a301751
author: Karl Berry <karl@freefriends.org> 2012-07-26 22:41:27 +0000
committer: Karl Berry <karl@freefriends.org> 2012-07-26 22:41:27 +0000
commit: 189cdee7beb21ea6634aa3e2844ca3d27bb2e3e1 (patch)
tree: d20d9545fe52c30ac779e9ee20c0d0e4e7ac49cb
parent: 8a2c1623b5a599a79f075c27ca4b5a70dc79cfc6 (diff)
8 files changed, 1275 insertions, 2259 deletions
diff --git a/Master/texmf-dist/doc/latex/modiagram/README b/Master/texmf-dist/doc/latex/modiagram/README
index ef7824de6c1..ee28670bdeb 100644
--- a/Master/texmf-dist/doc/latex/modiagram/README
+++ b/Master/texmf-dist/doc/latex/modiagram/README
@@ -1,31 +1,17 @@
-MOdiagram v0.2a - easy creation of molecular orbital diagrams
+--------------------------------------------------------------------------
+the MODIAGRAM package v0.2b
 
-The environment `MOdiagram' and some commands are provided to create
-molecular orbital (MO) diagrams using TikZ.
+  easy creation of molecular orbital diagrams
 
-The MO diagram of H2 would be set like:
-\begin{MOdiagram}
- \atom{left}{ 1s = {;up} }
- \atom{right}{ 1s = {;up} }
- \molecule{ 1sMO = {;pair} }
-\end{MOdiagram}
-
-MOdiagram loads the packages `expl3', `xparse' and `l3keys2e' and therefore
-needs LaTeX3 support as provided by the package bundles `l3kernel' and
-`l3packages'.
-MOdiagram also needs the packages `tikz' and `textgreek' as well as
-the tikzlibraries `arrows' and `calc' to be fully functioning.
-
-Clemens NIEDERBERGER
-2012/01/23
-
-http://www.mychemistry.eu/
-contact@mychemistry.eu
-
-If you have any ideas, questions, suggestions or bugs to report,
-please feel free to contact me.
-
-Copyright 2011-2012 Clemens Niederberger
+--------------------------------------------------------------------------
+Clemens Niederberger
+Web:    https://www.bitbucket.org/cgnieder/modiagram
+E-Mail: contact@mychemistry.eu
+--------------------------------------------------------------------------
+If you have any ideas, questions, suggestions or bugs to report, please
+feel free to contact me.
+--------------------------------------------------------------------------
+Copyright 2011--2012 Clemens Niederberger
 
 This work may be distributed and/or modified under the
 conditions of the LaTeX Project Public License, either version 1.3
@@ -39,5 +25,6 @@ This work has the LPPL maintenance status `maintained'.
 
 The Current Maintainer of this work is Clemens Niederberger.
 
-This work consists of the files modiagram.sty, modiagram_doc_de.tex,
-modiagram_doc_en.tex, modiagram_doc_de.pdf, modiagram_doc_en.pdf and README.
-\ No newline at end of file
+This work consists of the files modiagram.sty, modiagram_en.tex,
+README and the derived file modiagram_en.pdf.
+--------------------------------------------------------------------------
+\ No newline at end of file
diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_de.pdf b/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_de.pdf
deleted file mode 100644
index 448e8cd02af..00000000000
--- a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_de.pdf
+++ /dev/null
diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_de.tex b/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_de.tex
deleted file mode 100644
index 4f9d979bedd..00000000000
--- a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_de.tex
+++ /dev/null
@@ -1,1086 +0,0 @@
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% --------------------------------------------------------------------------- %
-% - MOdiagram - modiagram_doc_de.tex                                        - %
-% - easy creation of molecular orbital diagrams                             - %
-% --------------------------------------------------------------------------- %
-% - Clemens NIEDERBERGER                                                    - %
-% - 2012/01/23                                                              - %
-% --------------------------------------------------------------------------- %
-% - http://www.mychemistry.eu/                                              - %
-% - contact@mychemistry.eu                                                  - %
-% --------------------------------------------------------------------------- %
-% - If you have any ideas, questions, suggestions or bugs to report, please - %
-% - feel free to contact me.                                                - %
-% --------------------------------------------------------------------------- %
-% - Copyright 2011-2012 Clemens Niederberger                                - %
-% -                                                                         - %
-% - This work may be distributed and/or modified under the                  - %
-% - conditions of the LaTeX Project Public License, either version 1.3      - %
-% - of this license or (at your option) any later version.                  - %
-% - The latest version of this license is in                                - %
-% -   http://www.latex-project.org/lppl.txt                                 - %
-% - and version 1.3 or later is part of all distributions of LaTeX          - %
-% - version 2005/12/01 or later.                                            - %
-% -                                                                         - %
-% - This work has the LPPL maintenance status `maintained'.                 - %
-% -                                                                         - %
-% - The Current Maintainer of this work is Clemens Niederberger.            - %
-% -                                                                         - %
-% - This work consists of the files modiagram.sty, modiagram_doc_de.tex,    - %
-% - modiagram_doc_de.tex, README                                            - %
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\documentclass{scrartcl}
-\usepackage{fontspec,xltxtra}
-\usepackage{polyglossia}
-  \setmainlanguage{german}
-  \defaultfontfeatures{Scale=MatchLowercase}
-  \setmainfont[SmallCapsFont=Linux Libertine Capitals O,SlantedFont=Linux Libertine Slanted O]{Linux Libertine O}
-  \setsansfont[SmallCapsFont=Linux Biolinum Capitals O,SlantedFont=Linux Biolinum Slanted O]{Linux Biolinum O}
-  \setmonofont{Inconsolata}
-\usepackage[dvipsnames]{xcolor}
-  \colorlet{code}{RawSienna}
-\usepackage{modiagram,xspace,siunitx,framed,chemfig,booktabs}
-\usepackage[version=3]{mhchem}
-
-\usepackage{showexpl}
-\lstset{
- explpreset={
-  language         = [LaTeX]TeX,
-  basicstyle       = {\ttfamily\small},
-  breaklines       = true,
-  commentstyle     = {\color[named]{Gray}},
-  backgroundcolor  = \color{yellow!20},
-  numbers          = left,
-  numberstyle      = \tiny,
-  numberblanklines = true,
-  numbersep        = .3em,
-  xleftmargin      = 1em,
-  gobble           = 1,
-  keywordstyle     = \color{code},
-  morekeywords     =
-    {
-      AO,
-      atom,
-      ce,
-      connect,
-      draw,
-      EnergyAxis,
-      lewis,
-      Lewis,
-      molecule,
-      MOsetup,
-      node,
-      textcolor,
-      textSigma
-    }
- },
-  language         = [LaTeX]TeX,
-  basicstyle       = {\ttfamily},
-  breaklines       = true,
-  commentstyle     = {\color[named]{Gray}},
-  backgroundcolor  = \color{yellow!20},
-  numbers          = left,
-  numberstyle      = \tiny,
-  numberblanklines = true,
-  numbersep        = .3em,
-  xleftmargin      = 1em,
-  gobble           = 1,
-  moredelim        = [is][\color{black}]{|}{|},
-  keywordstyle     = \color{code},
-  morekeywords     =
-    {
-      AO,
-      atom,
-      connect,
-      draw,
-      EnergyAxis,
-      molecule,
-      MOsetup,
-      usepackage
-    }
-}
-
-\usepackage{hyperref}
-\hypersetup
-  {
-    colorlinks         = true,
-    urlcolor           = blue!80,
-    linkcolor          = blue!80,
-    plainpages         = false,
-    bookmarksopen      = true,
-    bookmarksopenlevel = 2,
-    bookmarksnumbered  = true,
-    pdfauthor          = {Clemens Niederberger},
-    pdftitle           = {MOdiagram - Manual},
-    pdfsubject         = {Create MO diagrams with LaTeX},
-    pdfkeywords        = {MOdiagram},
-    pdfcreator         = {LaTeX}
-  }
-
-\newcommand*\MOname{\textsf{MOdiagram}\xspace}
-\newcommand*\MOversion{0.2a\xspace}
-\newcommand*\MOdate{2012/01/23}
-
-\newcommand*\paket[1]{\textsf{#1}\footnote{\url{http://www.ctan.org/pkg/#1}}}
-
-\newcommand*\TikZ{\mbox{Ti\textbf{\textit{k}}Z}\xspace}
-\newcommand*\bzw{\mbox{bzw.}\xspace}
-\newcommand*\usw{\mbox{usw.}\xspace}
-\renewcommand*\dh{\mbox{d.\,h.}\xspace}
-\newcommand*\zB{\mbox{z.\,B.}\xspace}
-
-\newlength\marginnotewidth
-\NewDocumentCommand\marginnote { sm } {%
-  \settowidth\marginnotewidth{\small\color{red}#2}
-  \addtolength\marginnotewidth{20pt}
-  \noindent\makebox[0cm]{\hskip-\marginnotewidth\small\color{red}#2}%
-  \IfBooleanF{#1}{\hspace{\parindent}}%
-}
-
-\NewDocumentCommand \AOinline { o m }
-  {
-    \begingroup
-      \IfNoValueTF{#1}
-        {\MOsetup{ style=square,AO-width=8pt }}%
-        {\MOsetup{ style=square,AO-width=8pt , #1 }}%
-      \begin{MOdiagram}
-        \AO{s}{0;#2}
-      \end{MOdiagram}%
-    \endgroup
-  }
-
-\begin{document}
-
-\begin{titlepage}
- \centering
- \Huge MOdiagram v\MOversion
- \vskip.5cm
- \Large\MOdate
- \vskip.5cm
- \large Clemens \textsc{Niederberger}
- \vskip.25cm
- \normalsize\url{http://www.mychemistry.eu/}\\
- \href{mailto:contact@mychemistry.eu}{contact@mychemistry.eu}
- \vskip2cm
- \begin{abstract}
-  \MOname stellt eine Umgebung und Befehle zur Verfügung, um Molekülorbital-Diagramme zu erstellen.
- \end{abstract}
- \begin{MOdiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names]
-  \atom[N]{left}{
-    2p = {0;up,up,up}
-  }
-  \atom[O]{right}{
-    2p = {2;pair,up,up}
-  }
-  \molecule[NO]{
-    2pMO = {1.8,.4;pair,pair,pair,up},
-    color = { 2piy*=red }
-  }
- \end{MOdiagram}
-\end{titlepage}
-
-\tableofcontents
-
-\newpage
-\section{Lizenz, Voraussetzungen}
-\MOname v\MOversion steht unter der \LaTeX\ Project Public License Version 1.3 oder später.\newline(\url{http://www.latex-project.org/lppl.txt})
-
-\MOname benötigt die Pakete \paket{expl3}, \paket{xparse}, \paket{l3keys2e}, \textsf{tikz}\footnote{\url{http://www.ctan.org/pkg/pgf}} und \paket{textgreek}. Außerdem werden die \TikZ-Libraries \textsf{calc} und \textsf{arrows} geladen.
-
-Kenntnisse des \textsf{pgf}- \bzw des \textsf{tikz}-Paketes sind von Vorteil.
-
-\section{Motivation}
-Dieses Paket ist enstanden wegen einer Frage auf \url{http://tex.stackexchange.com/}, genauer gesagt wegen der Frage \href{http://tex.stackexchange.com/questions/13863/molecular-orbital-diagrams-in-latex}{Molecular orbital diagrams in LaTeX}. Dort heißt es
-\begin{quote}\small\sffamily
- I'm wondering if anyone has seen a package for drawing (qualitative) molecular orbital splitting diagrams in \LaTeX? Or if there exist any packages that can be easily re-purposed to this task?
-
- Otherwise, I think I'll have a go at it in \TikZ.
-\end{quote}
-Dort wird das Problem mit \TikZ gelöst, da es bis dato noch kein Paket für diese Aufgabe gab. Zum einen soll \MOname diese Lücke nun füllen. Zum anderen fand ich es persönlich immer mühsam, aus vorherigem Code mit Copy \&\ Paste ein zweites, drittes, \ldots\ zu erstellen. Das hat sich mit \MOname erledigt.
-
-\section{Befehle}
-Alle MO-Diagramme werden mit der Umgebung \lstinline=MOdiagram= erzeugt. Bei den in den folgenden Abschnitten beschriebenen Befehlen werden verschiedene Argumente mit (o) oder mit (m) markiert. Das steht für \emph{optional} \bzw für \emph{mandatory} (also \emph{obligatorisch}).
-
-\subsection{Der \texttt{\textbackslash atom} Befehl}
-\begin{framed}
- \lstinline=\atom[<name>]{<pos>}{<|AO|-spec>}=
- \begin{itemize}\small
-  \item\lstinline=<name>= (o) Beschriftung des Atoms
-  \item\lstinline=<pos>= (m) links oder rechts im MO-Diagramm
-  \item\lstinline=<|AO|-spec>= (m) Spezifizierung der Atom-Orbitale (AO)
- \end{itemize}
-\end{framed}
-Sehen wir uns den Befehl einmal an:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{right}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-Wie Sie sehen können, ist die Angabe von \lstinline=<|AO|-spec>= wesentlich für die Ausgabe der Orbital-Niveaus und den enthaltenen Elektronen. Folgende Schüssel-Wert-Paare können durch Kommata getrennt eingegeben werden:
-\begin{framed}
- \begin{itemize}
-  \item\lstinline+1s={<rel. energy>; <el-spec>}+
-  \item\lstinline+2s={<rel. energy>; <el-spec>}+
-  \item\lstinline+2p={<rel. energy>; <x el-spec>, <y el-spec>, <z el-spec>}+
- \end{itemize}
-\end{framed}
-Die \lstinline=<el-spec>= können die Werte \lstinline=pair=, \lstinline=up= und \lstinline=down= annehmen oder leer gelassen werden. \lstinline=<rel. energy>= ist in etwa mit der $y$-Koordinate gleichzusetzen und verschiebt das AO in vertikaler Richtung um \lstinline=<rel. energy>= \si{\centi\metre} auf- (positiv) oder abwärts (negativ).
-
-Das Argument \lstinline=<pos>= wird wichtig, wenn die p-Orbitale verwendet werden. Vergleichen Sie folgendes Beispiel mit dem vorhergehenden:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-Verwendet man beide Varianten auf einmal, so sieht man außerdem, dass das rechte Atom gegenüber dem linken nach rechts verschoben ist. Der Betrag, um den das rechte verschoben ist, beträgt per Default \SI{4}{\centi\metre} und kann individuell angepasst werden (siehe Seite \pageref{option:distance}).
-\begin{LTXexample}[pos=b]
- \begin{MOdiagram}
-  \atom{left}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
-  \atom{right}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-Der Sinn der Verschiebung wird klar, wenn wir den Befehl \lstinline=\molecule= (Abschnitt \ref{ssec:molecule}) dazu nehmen.
-
-\marginnote{NEU}Jedes der Argumente für die AO kann leer bleiben oder weggelassen werden.
-\begin{LTXexample}[pos=b]
- Ohne Argument: Default-H\"ohe, gef\"ullt:
- \begin{MOdiagram}
-  \atom{left}{1s, 2s, 2p}
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}[pos=b]
- Leeres Argument: Default H\"ohe, leer:
- \begin{MOdiagram}
-  \atom{left}{1s=, 2s=, 2p=}
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}[pos=b]
- Einzelne Werte verwendet:\\
- \begin{MOdiagram}
-  \atom{left}{1s, 2s=1, 2p={;,up} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{Der \texttt{\textbackslash molecule} Befehl}\label{ssec:molecule}
-\begin{framed}
- \lstinline=\molecule[<name>]{<MO-spec>}=
- \begin{itemize}\small
-  \item\lstinline=<name>= (o) Beschriftung des Moleküls
-  \item\lstinline=<MO-spec>= (m) Spezifizierung der Molekül-Orbitale (MO)
- \end{itemize}
-\end{framed}
-Zunächst einmal ein Beispiel:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  0; up } }
-  \molecule { 1sMO = {.75; pair } }
- \end{MOdiagram}
-\end{LTXexample}
-Durch den Befehl \lstinline=\molecule= werden die Atom-Orbitale (AO) verbunden und die entsprechenden bindenden und antibindenden Orbitale des Moleküls (MO) gezeichnet. \lstinline=\molecule= kann nur verwendet werden, \emph{nachdem} man bereits \emph{beide} Atome gesetzt hat, da die zu verbindenden Orbitale bekannt sein müssen.
-
-Das Argument \lstinline=<MO-spec>= erwartet dabei durch Kommata getrennt folgende Key-Value-Paare:
-\begin{framed}
- \begin{itemize}
-  \item\lstinline+1sMO={<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}+ (verbindet die durch \lstinline=1s= spezifizierten AO.)
-  \item\lstinline+2sMO={<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}+ (verbindet die durch \lstinline=2s= spezifizierten AO.)
-  \item\lstinline+2pMO={<s energy gain>/<s energy loss>, <p energy gain>/<p energy loss>; <s el-spec>, <py el-spec>, <pz el- spec>, <py* el-spec>, <pz* el-spec>, <s* el-spec>}+ (verbindet die durch \lstinline=2p= spezifizierten AO.)
- \end{itemize}
-\end{framed}
-Es ist dabei zu beachten, dass die entsprechenden AO gesetzt sein müssen, um sie verbinden zu können. Folgendes wird nicht funktionieren:
-\begin{lstlisting}[basicstyle = {\ttfamily\small}]
- \begin{MOdiagram} 
-  \atom{left} { 1s = 0 }
-  \atom{right}{ 1s = 0 }
-  \molecule { 2sMO = .75 }
- \end{MOdiagram}
-\end{lstlisting}
-Der Wert, der für \lstinline=<energy gain>= angegeben wird, gibt an, wieviele \si{\centi\metre} das bindende MO unter dem niedrigeren AO \bzw wieviel das antibindende MO über dem höheren AO gesetzt wird.
-
-\begin{LTXexample}[pos=b]
- Gleiche Level:
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  0; up } }
-  \molecule { 1sMO = {.75; pair } }
- \end{MOdiagram}
-
- Unterschiedliche Level:
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  1; up } }
-  \molecule { 1sMO = {.25; pair } }
- \end{MOdiagram}
-\end{LTXexample}
-\marginnote{NEU}Wird für \lstinline=<energy loss>= ein eigener Wert angegeben, können auch unsymmetrische Aufspaltungen erzeugt werden. Dann gilt der erste, \lstinline=<energy gain>=, für das bindende und der zweite, \lstinline=<energy loss>=, für das antibindende MO.
-\begin{LTXexample}[pos=b]
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  0; up } }
-  \molecule { 1sMO = {.75/.25; pair } }
- \end{MOdiagram}
-
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  1; up } }
-  \molecule { 1sMO = {.25/.75; pair } }
- \end{MOdiagram}
-\end{LTXexample}
-
-Beachten Sie, dass Sie bei \lstinline=2pMO= \emph{zwei} solche Werte (oder Paare) angeben müssen: die Aufspaltung der \textsigma-Orbitale und die Aufspaltung der \textpi-Orbitale.
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 2p = { 0; up, up } }
-  \atom{right}{ 2p = { 1; up, up } }
-  \molecule { 2pMO = { 1.5, .75; pair, up, up } } 
- \end{MOdiagram}
-\end{LTXexample}
-
-Das komplette MO-Diagramm für Triplett-Disauerstoff könnte nun etwa folgendermaßen aussehen:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left}{
-    1s, 2s, 2p = {;pair,up,up}
-  }
-  \atom{right}{
-    1s, 2s, 2p = {;pair,up,up}
-  }
-  \molecule{
-    1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up}
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\newpage
-\subsection{Die Namensgebung}\label{Namensgebung}
-Da man üblicherweise die AO und MO auch beschriften (können) möchte und sie in der \lstinline=MOdiagram=-Umgebung \TikZ-Nodes entsprechen, ist die interne Benennung wichtig. Diese folgt eng der tatsächlichen Funktion:
-\begin{center}
-\begin{MOdiagram}[distance=6cm,AO-width=20pt,labels-fs=\tt\footnotesize,labels-style={yshift=10pt}]
- \atom{left}{
-   1s=0,
-   2s=2,
-   2p=5,
-   label={ 1sleft={1sleft}, 2sleft={2sleft}, 2pxleft={2pxleft}, 2pyleft={2pyleft}, 2pzleft={2pzleft} }
- }
- \atom{right}{
-   1s=0,
-   2s=2,
-   2p=5,
-   label={ 1sright={1sright}, 2sright={2sright}, 2pxright={2pxright}, 2pyright={2pyright}, 2pzright={2pzright} }
- }
- \molecule{
-   1sMO=.5,
-   2sMO=.5,
-   2pMO={1.5,.5},
-   label={ 1sigma={1sigma}, 1sigma*={1sigma*}, 2sigma={2sigma}, 2sigma*={2sigma*}, 2psigma={2psigma}, 2psigma*={2psigma*}, 2piy={2piy}, 2piy*={2piy*}, 2piz={2piz}, 2piz*={2piz*} }
- }
-\end{MOdiagram}
-\end{center}
-Mit diesen Bezeichnungen ist es möglich, sie mit den üblichen \TikZ-Befehlen zu referenzieren:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = 0 }
-  \atom{right}{ 1s = 0 }
-  \molecule { 1sMO = .75 }
-  \draw[<->,red,semithick] (1sigma.center) -- (1sigma*.center) ;
-  \draw[red] (1sigma*) ++ (2cm,.5cm) node {Aufspaltung} ;
- \end{MOdiagram}
-\end{LTXexample}
-
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = 0 }
-  \atom{right}{ 1s = 0 }
-  \molecule { 1sMO = .75 }
-  \draw[draw=blue,very thick,fill=blue!40,opacity=.5] (1sigma*) circle (8pt);
-  \draw[<-,shorten <=8pt,shorten >=15pt,blue] (1sigma*) --++(2,1) node {antibindendes MO};
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{AOs und MOs irgendwo}\label{ssec:AO_MO_irgendwo}
-Nicht immer reichen die Standardorbitale aus, um ein sinnvolles MO-Diagramm zu zeichen. Beispielsweise würde man im MO-Diagramm von \ce{XeF2} wohl folgenden Ausschnitt für die 3Z/2E-Bindung benötigen, der die Wechselwirkung eines Xe-p-Orbitals mit der antibindenden Kombination zweier F-p-Orbitale zeigt:
-\begin{center}
- \begin{MOdiagram}[names]
-  \atom[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}}
-  \atom[Xe]{right}{1s=1.25;pair}
-  \molecule[\ce{XeF2}]{1sMO={1/.25;pair}}
-  \AO(1cm){s}{0;up}
-  \AO(3cm){s}{0;pair}
-  \connect{ AO1 & AO2 }
-  \node[right,xshift=4mm] at (1sigma) {\footnotesize bindend};
-  \node[above] at (AO2.90) {\footnotesize nicht bindend};
-  \node[above] at (1sigma*.90) {\footnotesize antibindend};
- \end{MOdiagram}
-\end{center}
-Um solche MO-Diagramme erstellen zu können, gibt es folgenden Befehl:
-\begin{framed}
- \lstinline+\AO[<name>](<xshift>){<type>}[<key = val>]{<energy>;<el-spec>}+
- \begin{itemize}\small
-  \item\lstinline=<name>= (o) Name der Node, wenn nicht angegeben, dann wird \lstinline=|AO|#= verwendet, wobei \lstinline=#= eine fortlaufende Nummer ist.
-  \item\lstinline=<xshift>= (o) Vertikale Position des Orbitals, eine \TeX-Länge mit Einheit
-  \item\lstinline=<type>= (m) \lstinline=s= oder \lstinline=p=
-  \item\lstinline+<key = val>+ (o) Key-Value Paare, mit denen das Layout angepasst werden kann, siehe Abschnitt \ref{ssec:AO_anpassen}.
-  \item\lstinline=<|AO|-spec>= (m) Spezifizierung des Atom-Orbitals 
- \end{itemize}
-\end{framed}
-
-\newpage
-Je nach \lstinline=<type>= werden damit ein s- oder drei p-Orbitale erzeugt.
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO{s}{0;}
-  \AO(-20pt){p}{1;pair,up,down}
- \end{MOdiagram}
-\end{LTXexample}
-
-Möchte man ein AO genau an die Position eines Atoms setzen, so muss man deren \lstinline=<xshift>= kennen. Die haben per Default folgende Werte (siehe auch Abschnitt \ref{orbital-positionen}):\label{xshift}
-\begin{itemize}
- \item atom left: \SI{1}{\centi\metre}
- \item molecule: \SI{3}{\centi\metre}
- \item atom right: \SI{5}{\centi\metre}
-\end{itemize}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} {1s=0}
-  \atom{right}{1s=0}
-  \molecule {1sMO=1}
-  \AO(1cm){s}{2}
-  \AO(3cm){s}{2}
-  \AO(5cm){s}{2}
- \end{MOdiagram}
-\end{LTXexample}
-In p-Orbitalen findet pro Orbital per Default eine Verschiebung um \SI{20}{pt} statt, was einer zweifachen Verschiebung um die noch zu besprechende Länge \lstinline=|AO|-width= (siehe Abschnitt \ref{option:AO-width}) entspricht:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} {2p=0}
-  \atom{right}{2p=0}
-  % ueber dem linken:
-  \AO(1cm)     {s}{ .5}
-  \AO(1cm-20pt){s}{  1;up}
-  \AO(1cm-40pt){s}{1,5;down}
-  % ueber dem rechten:
-  \AO(5cm)     {s}{ .5}
-  \AO(5cm+20pt){s}{  1;up}
-  \AO(5cm+40pt){s}{1.5;down}
- \end{MOdiagram}
-\end{LTXexample}
-
-Auch die mit \lstinline=\AO= gesetzten Orbitale können mit Linien verbunden werden. Das kann man natürlich mit dem \lstinline=\draw=-Befehl machen. Dafür können Sie entweder die voreingestellten Node-Namen verwenden \ldots
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO{s}{0} \AO(2cm){s}{1}
-  \AO{s}{2} \AO(2cm){s}{1.5}
-  \draw[red] (AO1.0) -- (AO2.180) (AO3.0) -- (AO4.180);
- \end{MOdiagram}
-\end{LTXexample}
-\ldots\ oder eigene Node-Namen setzen.
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO[a]{s}{0} \AO[b](2cm){s}{1}
-  \AO[c]{s}{2} \AO[d](2cm){s}{1.5}
-  \draw[red] (a.0) -- (b.180) (c.0) -- (d.180);
- \end{MOdiagram}
-\end{LTXexample}
-Die voreingestellten Namen lauten \lstinline=AO1=, \lstinline=AO2= \usw beim Typ \lstinline=s= und \lstinline=AO1x=, \lstinline=AO1y=, \lstinline=AO1z=,  \lstinline=AO2x= \usw beim Typ \lstinline=p=. Beim Typ \lstinline=p= bekommt auch der selbstgewählte Name ein \lstinline=x=, \lstinline=y= \bzw ein \lstinline=z= angehängt.
-\begin{LTXexample}[pos=b]
- \begin{MOdiagram}
-  \AO{p}{0}
-  \draw[<-,shorten >=5pt] (AO1y.-90) -- ++ (.5,-1) node {y};
- \end{MOdiagram}
- und
- \begin{MOdiagram}
-  \AO[A]{p}{0}
-  \draw[<-,shorten >=5pt] (Ay.-90) -- ++ (.5,-1) node {y};
- \end{MOdiagram}
-\end{LTXexample}
-
-Soll die Verbindungslinie automatisch zu dem Stil der durch \lstinline=\molecule= erzeugten Linien\footnote{Dieser Stil kann angepasst werden, siehe Seite \pageref{option:lines}.} passen, dann sollte man den Befehl \lstinline=\connect= verwenden.
-\begin{framed}
- \lstinline=\connect{<|AO-connect|>}=
- \begin{itemize}\small
-  \item\lstinline=<|AO-connect|>= (m) durch Kommata getrennte Liste von durch \lstinline=&= verbundenen Node-Paaren, die verbunden werden sollen.
- \end{itemize}
-\end{framed}
-Dieser Befehl erwartet eine durch Kommata getrennte Liste von durch \lstinline=&= verbundenen Paaren von Node-Namen derer Nodes, die verbunden werden sollen:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO{s}{0;} \AO(2cm){s}{1;}
-  \AO{s}{2;} \AO(2cm){s}{1.5;}
-  \connect{ AO1 & AO2, AO3 & AO4 }
- \end{MOdiagram}
-\end{LTXexample}
-Einige Punkte müssen dabei noch erwähnt werden: \lstinline=\connect= fügt der ersten Node den Anker \lstinline=east= und der zweiten den Anker \lstinline=west= hinzu. Damit funktioniert eine vernünftige Verbindung nur von links nach rechts. Allerdings können nach dem üblichen \TikZ-Schema auch eigene Anker gesetzt werden:
-\begin{LTXexample}
- \begin{tikzpicture}
-  \draw (0,0) node (a) {a} ++ (1,0) node (b) {b}
-        ++ (0,1) node (c) {c} ++ (-1,0) node (d) {d} ;
-  \connect{ a.90 & d.-90, c.180 & d.0 }
- \end{tikzpicture}
-\end{LTXexample}
-
-\subsection{Die Positionen}\label{orbital-positionen}
-In folgender Darstellung sehen Sie die Werte, die die $x$-Positionen der Orbitale annehmen in Abhängigkeit von \lstinline=<distance>= (\lstinline=<dist>=) und \lstinline=<|AO|-width>= (\lstinline=<|AO|>=). Diese Längen -- und wie man sie ändert -- werden in den Abschnitten \ref{option:distance} und \ref{option:AO-width} besprochen.
-\begin{center}
-\begin{MOdiagram}[AO-width=22pt,labels-fs=\tt\scriptsize,labels-style={text width=40pt,align=center,yshift=11pt}]
- \atom{left}{
-   1s=0,
-   2s=2,
-   2p=5.5,
-   label={ 1sleft={1cm}, 2sleft={1cm}, 2pxleft={1cm - 4*<AO>}, 2pyleft={1cm - 2*<AO>}, 2pzleft={1cm} } }
- \atom{right}{
-   1s=0,
-   2s=2,
-   2p=5.5,
-   label={ 1sright={1cm + <dist>}, 2sright={1cm + <dist>}, 2pxright={1cm+ <dist>}, 2pyright={1cm + <dist> + 2*<AO>}, 2pzright={1cm + <dist> + 4*<AO>} } }
- \molecule{
-   1sMO=.5,
-   2sMO=.5,
-   2pMO={2,.75},
-   label={ 1sigma={.5*<dist> + 1cm}, 1sigma*={.5*<dist> + 1cm}, 2sigma={.5*<dist> + 1cm}, 2sigma*={.5*<dist> + 1cm}, 2psigma={.5*<dist> + 1cm}, 2psigma*={.5*<dist> + 1cm}, 2piy={.5*<dist> + 1cm - <AO>}, 2piy*={.5*<dist> + 1cm - <AO>}, 2piz={.5*<dist> + 1cm + <AO>}, 2piz*={.5*<dist> + 1cm + <AO>} }
- }
-\end{MOdiagram}
-\end{center}
-
-\newpage
-\subsection{Default-Werte}
-\marginnote*{NEU}Wenn Sie die Argumente (oder besser: Werte) für die Spezifikation der AO \bzw MO weg- oder leerlassen, werden spezielle Default-Werte verwendet. In der folgenden Tabelle finden Sie eine Übersicht.
-\begin{center}\small
-\begin{tabular}{l>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l}
- \toprule & \normalfont\bfseries AO / MO & \normalfont\bfseries ohne                & \normalfont\bfseries leer \\\midrule
- Syntax:  &                              & 1s                                       & 1s= \\\midrule
-          & 1s                           & \{0;pair\}                               & \{0;\} \\
-          & 2s                           & \{2;pair\}                               & \{2;\} \\
-          & 2p                           & \{5;pair,pair,pair\}                     & \{5;,,\} \\\midrule
-          & 1sMO                         & \{.5;pair,pair\}                         & \{.5;,\} \\
-          & 2sMO                         & \{.5;pair,pair\}                         & \{.5;,\} \\
-          & 2pMO                         & \{1.5,.5;pair,pair,pair,pair,pair,pair\} & \{1.5,.5;,,,,,\} \\\bottomrule
-\end{tabular}
-\end{center}
-Ganz ähnlich verhält es sich mit dem \lstinline=\AO=-Befehl (Seite \pageref{ssec:AO_MO_irgendwo}), mit dem Unterschied, dass er eine Angabe für \lstinline=<energy>= benötigt.
-\begin{center}\small
-\begin{tabular}{>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l}
- \toprule\bfseries <type> & \bfseries <el-spec> \\\midrule
- s                        & pair \\
- p                        & pair,pair,pair \\\bottomrule
-\end{tabular}
-\end{center}
-Vergleichen Sie folgende Beispiele:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s={0;pair} }
-  \atom{right}{ 1s }
- \end{MOdiagram}
-
- \hrulefill
- 
- \begin{MOdiagram}
-  \atom{left}{ 1s=1 }
-  \atom{right}{ 1s= }
- \end{MOdiagram}
-\end{LTXexample}
-
-\section{Anpassen des Layouts}
-Die Optionen des Abschnitts \ref{ssec:umgebungs_optionen} können auch global als Paketoptionen, \dh mit \lstinline+\usepackage[<key = val>]{modiagram}+, oder über den Setup-Befehl \lstinline+\MOsetup{<key = val>}+  eingesetzt werden.
-
-\subsection{Umgebungs-Optionen}\label{ssec:umgebungs_optionen}
-Mit folgenden Optionen kann das Aussehen der MO-Diagramme verändert werden.
-\begin{itemize}
- \item\lstinline+style=<type>+ Verändern des Stils der Orbitale und Verbindungslinien, Abschnitt \ref{option:style}.
- \item\lstinline+distance=<dim>+ Der Abstand zwischen linkem und rechtem Atom, Abschnitt \ref{option:distance}.
- \item\lstinline+|AO|-width=<dim>+ Die Größe der Orbitale ändern, Abschnitt \ref{option:AO-width}.
- \item\lstinline+el-sep=<num>+ Abstand der Pfeile eines Elektronenpaars, Abschnitt \ref{option:electrons}.
- \item\lstinline+up-el-pos=<num>+ Position des Spin-Up Pfeils, Abschnitt \ref{option:electrons}.
- \item\lstinline+down-el-pos=<num>+ Position des Spin-Down Pfeils, Abschnitt \ref{option:electrons}.
- \item\lstinline+lines=<tikz>+ \TikZ-Stil der Verbindungslinien anpassen, Abschnitt \ref{option:lines}.
- \item\lstinline+names=<bool>+ Atome und Molekül beschriften, Abschnitt \ref{option:names}.
- \item\lstinline+names-style=<tikz>+ \TikZ-Stil der Beschriftungen, Abschnitt \ref{option:names_style}.
- \item\lstinline+names-style-add=<tikz>+ \TikZ-Stil der Beschriftungen, Abschnitt \ref{option:names_style}.
- \item\lstinline+labels=<bool>+ Orbitale mit Default Beschriftung versehen, Abschnitt \ref{option:labels}.
- \item\lstinline+labels-fs=<cs>+ Schriftgröße der Label-Beschriftung verändern, Abschnitt \ref{option:labels-fs}.
- \item\lstinline+labels-style=<tikz>+ \TikZ-Stil der Label-Beschriftung verändern, Abschnitt \ref{option:labels-style}.
-\end{itemize}
-Sie alle werden nachfolgend besprochen. Wenn sie lokal als Option der Umgebung aufgerufen werden, haben sie nur für diese Auswirkungen.
-\begin{lstlisting}
- \begin{MOdiagram}[<key = value>]
-  ...
- \end{MOdiagram}
-\end{lstlisting}
-
-\subsubsection{Option \texttt{style}}\label{option:style}
-Es gibt fünf verschiedene Stile, aus denen ausgewählt werden kann:
-\begin{itemize}
- \item\lstinline+style=plain+ \AOinline[style=plain]{pair} (Default)
- \item\lstinline+style=square+ \AOinline[style=square]{pair}
- \item\lstinline+style=circle+ \AOinline[style=circle]{pair}
- \item\lstinline+style=round+ \AOinline[style=round]{pair}
- \item\lstinline+style=fancy+ \AOinline[style=fancy]{pair}
-\end{itemize}
-Sehen wir uns das MO-Diagramm für \ce{H2} in den verschiedenen Stilen an:
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=plain]% Default
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=square]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\marginnote*{NEU}\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=circle]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=round]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=fancy]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{distance}}\label{option:distance}
-Je nach Label und Beschriftungen können die \SI{4}{\centi\metre}, durch die das linke und das rechte Atom getrennt sind, zu wenig sein. Mit der Option \lstinline+distance=<dim>+ lässt sie sich verändern. Damit wird die Position des rechten Atoms auf \lstinline=1cm + <dim>= gesetzt und die Position des Moleküls auf \lstinline=0.5*(1cm + <dim>)=, siehe auch Seite \pageref{xshift} und Abschnitt \ref{orbital-positionen}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[distance=6cm]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{AO-width}}\label{option:AO-width}
-Die Länge \lstinline=|AO|-width= enstpricht der Länge des waagerechten Strichs eines Orbitals im \lstinline=plain=-Stil und beträgt per Default \SI{10}{pt}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[AO-width=15pt]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=fancy,AO-width=15pt]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-Durch das Verändern von \lstinline=|AO|-width= ändern sich auch die Positionen der p- und \textpi-Orbitale, siehe Abschnitt \ref{orbital-positionen}.
-
-\subsubsection{Optionen \texttt{el-sep}, \texttt{up-el-pos} und \texttt{down-el-pos}}\label{option:electrons}
-\marginnote*{NEU}Diese drei Optionen beeinflussen die horizontale Position der Pfeile, die die Elektronen in einem AO/MO repräsentieren. Die Option \lstinline+el-sep=<num>+ erwartet einen Wert zwischen \lstinline=0= und \lstinline=1=. Dabei bedeutet \lstinline=0= \emph{keinen} Abstand voneinander und \lstinline=1= \emph{vollen} Abstand voneinander (bezogen auf die Länge \lstinline=|AO|-width=, Abschnitt \ref{option:AO-width}).
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[el-sep=.2]% default
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[el-sep=0]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[el-sep=1]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-Die Optionen \lstinline+up-el-pos=<num>+ und \lstinline+down-el-pos=<num>+ können alternativ dazu eingesetzt werden, um das Spin-Up- und Spin-Down-Elektron zu platzieren. Wieder werden Werte zwischen \lstinline=0= und \lstinline=1= erwartet. Diesmal bedeutet \lstinline=0= \emph{ganz links} und \lstinline=1= \emph{ganz rechts}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[up-el-pos=.4,down-el-pos=.6]% default
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[up-el-pos=.333,down-el-pos=.667]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[up-el-pos=.7,down-el-pos=.3]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\newpage
-\subsubsection{Option \texttt{lines}}\label{option:lines}
-Der Option \lstinline=lines= können \TikZ-Keys angegeben werden, um den Stil der Verbindungslinien zu ändern.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[lines={gray,thin}]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{names}}\label{option:names}
-Verwendet man die Option \lstinline=names=, werden den Atomen und dem Molekül Beschriftungen hinzugefügt, sofern man die optionalen Argumente von \lstinline=\atom= und/oder \lstinline=\molecule= verwendet hat.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Optionen \texttt{names-style} und \texttt{names-style-add}}\label{option:names_style}
-\marginnote*{NEU}Diese Optionen erlauben die Gestaltung der Beschriftung der Atome und des Moleküls. Per Default wird folgende Einstellung verwendet: \lstinline+\names-style={anchor=base}+\footnote{Zur Bedeutung siehe „\TikZ und PGF \textendash\ Manual for Version 2.10“ S.\,183 Abschnitt 16.4.4 (pgfmanual.pdf)}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style={draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-Damit werden die Voreinstellungen überschrieben. Wie Sie erkennen können, zerstört das die vertikale Ausrichtung der Nodes. Um das zu vermeiden, können Sie \zB \lstinline=text height= und \lstinline=text depth= deklarieren \ldots
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\ldots, den \lstinline=anchor= wieder hinzufügen \ldots
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style={anchor=base, draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\ldots\ oder die Option \lstinline=names-style-add= verwenden. Diese überschreibt die Einstellung nicht, sondern fügt die neuen Deklarationen hinzu.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style-add={draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}[pos=b]
- \MOsetup{names,names-style={text height=2.5ex,text depth=.5ex,draw=blue!80,rounded corners}}
- \begin{MOdiagram}
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
- \begin{MOdiagram}[names-style-add={fill=blue!20}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{labels}}\label{option:labels}
-Mit der Option \lstinline=labels= werden vordefinierte Labels an die Orbitale geschrieben. Diese Labels können auch geändert werden, siehe Abschnitt \ref{key:label}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\newpage
-\subsubsection{Option \texttt{labels-fs}}\label{option:labels-fs}
-Per Default werden die Labels mit der Schriftgröße \lstinline=\small= gesetzt. Wenn man das ändern möchte, kann man die Option \lstinline=labels-fs= verwenden.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels,labels-fs=\footnotesize]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-Damit ist es auch möglich, den Schriftstil zu verändern.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels,labels-fs=\sffamily\footnotesize]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{labels-style}}\label{option:labels-style}
-Mit der Option \lstinline=labels-style= kann man den \TikZ-Stil der Nodes ändern, in die die Labels geschrieben werden.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels,labels-style={blue,yshift=4pt}]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{\texttt{\textbackslash atom} und \texttt{\textbackslash molecule} spezifische Anpassungen}
-\subsubsection{Der \texttt{label} Key}\label{key:label}
-Wenn man die vordefinierten Label nicht verwenden möchte, also eigene Label einsetzen oder auch nur einzelne Label verwenden möchte, kann man den Key \lstinline=label= einsetzen. Dieser Key wird im \lstinline=\atom=- und im \lstinline=\molecule=-Befehl bei \lstinline=<|AO|-spec>= \bzw \lstinline=<MO-spec>= eingesetzt. Der Key erwartet eine durch Kommata getrennte Schlüssel-Wert-Liste. Als Schlüssel werden die in Abschnitt \ref{Namensgebung} vorgestellten Namen verwendet, mit denen das zu beschriftende Orbital spezifiziert wird.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels-fs=\footnotesize]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{
-    1sMO  = {.75;pair},
-    label = { 1sigma = {bindendes MO} }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- \begin{MOdiagram}[style=square,distance=6cm]
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{
-    1sMO  = {.75;pair} ,
-    label = {
-      1sigma  = $\sigma$,
-      1sigma* = $\sigma^*$
-    }
-  }
-  \node[right] at (1sigma.-45) {bindend};
-  \node[right] at (1sigma*.45) {antibindend};
- \end{MOdiagram}
-\end{LTXexample}
-
-Wird der Key zusammen mit der \lstinline=labels=-Option (Seite \pageref{option:labels}) verwendet, dann werden damit einzelne Label überschrieben:
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{
-    1sMO  = {.75;pair},
-    label = { 1sigma = \textcolor{red}{??} }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Der \texttt{color} Key}\label{key:color}
-Analog zum \lstinline=label=-Key kann der \lstinline=color=-Key verwendet werden, um die Elektronen eines Orbitals farbig darzustellen.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels-fs=\footnotesize]
-  \atom[H]{left}{
-    1s, color = { 1sleft = blue }
-  }
-  \atom[H]{right}{
-    1s, color = { 1sright = red }
-  }
-  \molecule[\ce{H2}]{
-    1sMO,
-    label = { 1sigma = {bindendes MO} },
-    color = { 1sigma = green, 1sigma* = cyan }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Die \texttt{up-el-pos} und \texttt{down-el-pos} Keys}\label{key:electrons}
-\marginnote*{NEU}Mit den Keys \lstinline=up-el-pos= \bzw \lstinline=down-el-pos= ist es möglich, die Pfeile, die die Elektronen repräsentieren, in einem einzigen AO oder MO zu verschieben. Es können Werte zwischen \lstinline=0= und \lstinline=1= verwendet werden, siehe auch Abschnitt \ref{option:electrons}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}
-  \atom[H]{left}{
-    1s        = {;up},
-    up-el-pos = { 1sleft=.5 }
-  }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{
-    1sMO        = {.75;pair} ,
-    up-el-pos   = { 1sigma=.15 } ,
-    down-el-pos = { 1sigma=.85 }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{\texttt{\textbackslash AO} spezifische Anpassungen}\label{ssec:AO_anpassen}
-\marginnote*{NEU}Diese Keys erlauben, die mit \lstinline=\AO= erzeugten AOs \bzw MOs anzupassen.
-
-\subsubsection{Der \texttt{label} Key}\label{key:AO_label}
-Der Key \lstinline=label[x/y/z]= erlaubt, an ein frei gesetztes AO \bzw MO ein Label zu setzen. Wenn Sie den Typ \lstinline=p= verwenden, können Sie in eckigen Klammern das zu verwendende Orbital auswählen.
-\begin{LTXexample}
- \begin{MOdiagram}[style=square]
-  \AO{s}[label=s-Orb]{0}
-  \AO{p}[label[y]=py,label[z]=pz]{1.5}
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Der \texttt{color} Key}\label{key:AO_color}
-Analog zum \lstinline=label=-Key gibt es den Key \lstinline=color[x/y/z]=, der ermöglicht, die Elektronen zu färben. Wenn Sie den Typ \lstinline=p= verwenden, können Sie in eckigen Klammern das zu verwendende Orbital auswählen.
-\begin{LTXexample}
- \begin{MOdiagram}[style=square]
-  \AO{s}[color=red]{0}
-  \AO{p}[color[y]=green,color[z]=cyan]{1.5}
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Die \texttt{up-el-pos} und \texttt{down-el-pos} Keys}\label{key:AO_electrons}
-Weiter gibt es noch die Keys \lstinline=up-el-pos[x/y/z]= und \lstinline=down-el-pos[x/y/z]=, mit denen die Elektronen verschoben werden können. Dabei können Sie Werte zwischen \lstinline=0= und \lstinline=1= einsetzen, siehe auch Abschnitt \ref{option:electrons}. Wenn Sie den Typ \lstinline=p= verwenden, können Sie in eckigen Klammern das zu verwendende Orbital auswählen.
-\begin{LTXexample}
- \begin{MOdiagram}[style=square]
-  \AO{s}[up-el-pos=.15]{0}
-  \AO{p}[up-el-pos[y]=.15,down-el-pos[z]=.15]{1.5}
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{Energie-Achse}
-Zuletzt möchte man unter Umständen gerne eine Energie-Achse an das Diagramm zeichnen. Dafür gibt es den Befehl \lstinline=\EnergyAxis=
-\begin{framed}
- \lstinline+\EnergyAxis[<key = val>]+
- \begin{itemize}\small
-  \item\lstinline+<key = val>+ (o) Schlüssel-Wert-Paare, um die Achse zu modifizieren.
- \end{itemize}
-\end{framed}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{ 1sMO = {.75;pair} }
-  \EnergyAxis
- \end{MOdiagram}
-\end{LTXexample}
-Es gibt derzeit zwei Keys, mit denen die Achse modifiziert werden kann.
-\begin{framed}
- \begin{itemize}
-  \item\lstinline+title=<title>+ Achsenbeschriftung (Default: \lstinline=energy=).
-  \item\lstinline+head=<tikz-arrow-head>+ Pfeilspitze; hier können die Pfeilspitzen verwendet werden, die in der \TikZ-Library \textsf{arrows} spezifiziert sind (pgf-Manual v2.10 Seiten 256ff.) (Default: \lstinline=>=).
- \end{itemize}
-\end{framed}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{ 1sMO = {.75;pair} }
-  \EnergyAxis[title]
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{ 1sMO = {.75;pair} }
-  \EnergyAxis[title=Energie,head=stealth]
- \end{MOdiagram}
-\end{LTXexample}
-
-\section{Beispiele}
-Das Beispiel vom Beginn des Abschnitts \ref{ssec:AO_MO_irgendwo}.
-\begin{LTXexample}
- % use packages `mhchem' and `chemfig' 
- \begin{MOdiagram}[names]
-  \atom[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}}
-  \atom[Xe]{right}{1s=1.25;pair}
-  \molecule[\ce{XeF2}]{1sMO={1/.25;pair}}
-  \AO(1cm){s}{0;up}
-  \AO(3cm){s}{0;pair}
-  \connect{ AO1 & AO2 }
-  \node[right,xshift=4mm] at (1sigma) {\footnotesize bindend};
-  \node[above] at (AO2.90) {\footnotesize nicht bindend};
-  \node[above] at (1sigma*.90) {\footnotesize antibindend};
- \end{MOdiagram}
-\end{LTXexample}
-
-\begin{LTXexample}[pos=b]
- % use packages `mhchem' (and `textgreek' loaded by `MOdiagram')
- \begin{figure}
-  \centering
-  \begin{MOdiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize]
-   \atom[\ce{O_a}]{left}{
-     1s, 2s, 2p = {;pair,up,up}
-   }
-   \atom[\ce{O_b}]{right}{
-     1s, 2s, 2p = {;pair,up,up}
-   }
-   \molecule[\ce{O2}]{
-     1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up},
-     color = { 2piy*=red, 2piz*=red }
-   }
-   \EnergyAxis
-  \end{MOdiagram}
-  \caption{MO-Diagramm von $^3$\textSigma-\ce{O2}.}
- \end{figure}
-\end{LTXexample}
-
-\begin{LTXexample}[pos=b]
- % use package `chemfig'
- \begin{figure}
-  \centering\MOsetup{style = fancy, distance = 7cm, AO-width = 15pt, labels}
-  \begin{MOdiagram}
-   \atom[N]{left}{
-     2p = {0;up,up,up}
-   }
-   \atom[O]{right}{
-     2p = {2;pair,up,up}
-   }
-   \molecule[NO]{
-     2pMO = {1.8,.4;pair,pair,pair,up},
-     color = { 2piy*=red }
-   }
-   \EnergyAxis[title=Energie]
-  \end{MOdiagram}
-  \caption{Ausschnitt aus dem MO-Diagramm von \protect\Lewis{4.,NO}.}
- \end{figure}
-\end{LTXexample}
-
-\end{document}
-\ No newline at end of file
diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.pdf b/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.pdf
deleted file mode 100644
index ed4cb1c11d8..00000000000
--- a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.pdf
+++ /dev/null
diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.tex b/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.tex
deleted file mode 100644
index d9526477530..00000000000
--- a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.tex
+++ /dev/null
@@ -1,1084 +0,0 @@
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% --------------------------------------------------------------------------- %
-% - MOdiagram - modiagram_doc_en.tex                                        - %
-% - easy creation of molecular orbital diagrams                             - %
-% --------------------------------------------------------------------------- %
-% - Clemens NIEDERBERGER                                                    - %
-% - 2012/01/23                                                              - %
-% --------------------------------------------------------------------------- %
-% - http://www.mychemistry.eu/                                              - %
-% - contact@mychemistry.eu                                                  - %
-% --------------------------------------------------------------------------- %
-% - If you have any ideas, questions, suggestions or bugs to report, please - %
-% - feel free to contact me.                                                - %
-% --------------------------------------------------------------------------- %
-% - Copyright 2011-2012 Clemens Niederberger                                - %
-% -                                                                         - %
-% - This work may be distributed and/or modified under the                  - %
-% - conditions of the LaTeX Project Public License, either version 1.3      - %
-% - of this license or (at your option) any later version.                  - %
-% - The latest version of this license is in                                - %
-% -   http://www.latex-project.org/lppl.txt                                 - %
-% - and version 1.3 or later is part of all distributions of LaTeX          - %
-% - version 2005/12/01 or later.                                            - %
-% -                                                                         - %
-% - This work has the LPPL maintenance status `maintained'.                 - %
-% -                                                                         - %
-% - The Current Maintainer of this work is Clemens Niederberger.            - %
-% -                                                                         - %
-% - This work consists of the files modiagram.sty, modiagram_doc_de.tex,    - %
-% - modiagram_doc_de.tex, README                                            - %
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\documentclass{scrartcl}
-\usepackage{fontspec,xltxtra}
-\usepackage{polyglossia}
-  \setmainlanguage{english}
-  \defaultfontfeatures{Scale=MatchLowercase}
-  \setmainfont[SmallCapsFont=Linux Libertine Capitals O,SlantedFont=Linux Libertine Slanted O]{Linux Libertine O}
-  \setsansfont[SmallCapsFont=Linux Biolinum Capitals O,SlantedFont=Linux Biolinum Slanted O]{Linux Biolinum O}
-  \setmonofont{Inconsolata}
-\usepackage[dvipsnames]{xcolor}
-  \colorlet{code}{RawSienna}
-\usepackage{modiagram,xspace,siunitx,framed,chemfig,booktabs}
-\usepackage[version=3]{mhchem}
-
-\usepackage{showexpl}
-\lstset{
- explpreset={
-  language         = [LaTeX]TeX,
-  basicstyle       = {\ttfamily\small},
-  breaklines       = true,
-  commentstyle     = {\color[named]{Gray}},
-  backgroundcolor  = \color{yellow!20},
-  numbers          = left,
-  numberstyle      = \tiny,
-  numberblanklines = true,
-  numbersep        = .3em,
-  xleftmargin      = 1em,
-  gobble           = 1,
-  keywordstyle     = \color{code},
-  morekeywords     =
-    {
-      AO,
-      atom,
-      ce,
-      connect,
-      draw,
-      EnergyAxis,
-      lewis,
-      Lewis,
-      molecule,
-      MOsetup,
-      node,
-      textcolor,
-      textSigma
-    }
- },
-  language         = [LaTeX]TeX,
-  basicstyle       = {\ttfamily},
-  breaklines       = true,
-  commentstyle     = {\color[named]{Gray}},
-  backgroundcolor  = \color{yellow!20},
-  numbers          = left,
-  numberstyle      = \tiny,
-  numberblanklines = true,
-  numbersep        = .3em,
-  xleftmargin      = 1em,
-  gobble           = 1,
-  moredelim        = [is][\color{black}]{|}{|},
-  keywordstyle     = \color{code},
-  morekeywords     =
-    {
-      AO,
-      atom,
-      connect,
-      draw,
-      EnergyAxis,
-      molecule,
-      MOsetup,
-      usepackage
-    }
-}
-
-\usepackage{hyperref}
-\hypersetup
-  {
-    colorlinks         = true,
-    urlcolor           = blue!80,
-    linkcolor          = blue!80,
-    plainpages         = false,
-    bookmarksopen      = true,
-    bookmarksopenlevel = 2,
-    bookmarksnumbered  = true,
-    pdfauthor          = {Clemens Niederberger},
-    pdftitle           = {MOdiagram - Manual},
-    pdfsubject         = {Create MO diagrams with LaTeX},
-    pdfkeywords        = {MOdiagram},
-    pdfcreator         = {LaTeX}
-  }
-
-\newcommand*\MOname{\textsf{MOdiagram}\xspace}
-\newcommand*\MOversion{0.2a\xspace}
-\newcommand*\MOdate{2012/01/23}
-
-\newcommand*\paket[1]{\textsf{#1}\footnote{\url{http://www.ctan.org/pkg/#1}}}
-
-\newcommand*\TikZ{\mbox{Ti\textbf{\textit{k}}Z}\xspace}
-\newcommand*\etc{\mbox{etc.}\xspace}
-\newcommand*\ie{\mbox{i.e.}\xspace}
-
-\newlength\marginnotewidth
-\NewDocumentCommand\marginnote { sm } {%
-  \settowidth\marginnotewidth{\small\color{red}#2}
-  \addtolength\marginnotewidth{20pt}
-  \noindent\makebox[0cm]{\hskip-\marginnotewidth\small\color{red}#2}%
-  \IfBooleanF{#1}{\hspace{\parindent}}%
-}
-
-\NewDocumentCommand \AOinline { o m }
-  {
-    \begingroup
-      \IfNoValueTF{#1}
-        {\MOsetup{ style=square,AO-width=8pt }}%
-        {\MOsetup{ style=square,AO-width=8pt , #1 }}%
-      \begin{MOdiagram}
-        \AO{s}{0;#2}
-      \end{MOdiagram}%
-    \endgroup
-  }
-
-\begin{document}
-
-\begin{titlepage}
- \centering
- \Huge MOdiagram v\MOversion
- \vskip.5cm
- \Large\MOdate
- \vskip.5cm
- \large Clemens \textsc{Niederberger}
- \vskip.25cm
- \normalsize\url{http://www.mychemistry.eu/}\\
- \href{mailto:contact@mychemistry.eu}{contact@mychemistry.eu}
- \vskip2cm
- \begin{abstract}
-  \MOname provides an environment and commands for the creation of molecular orbital diagrams.
- \end{abstract}
- \begin{MOdiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names]
-  \atom[N]{left}{
-    2p = {0;up,up,up}
-  }
-  \atom[O]{right}{
-    2p = {2;pair,up,up}
-  }
-  \molecule[NO]{
-    2pMO = {1.8,.4;pair,pair,pair,up},
-    color = { 2piy*=red }
-  }
- \end{MOdiagram}
-\end{titlepage}
-
-\tableofcontents
-
-\newpage
-\section{Licence, Requirements}
-\MOname v\MOversion underlies the \LaTeX\ Project Public License version 1.3 or later.\newline(\url{http://www.latex-project.org/lppl.txt})
-
-\MOname needs the packages \paket{expl3}, \paket{xparse}, \paket{l3keys2e}, \textsf{tikz}\footnote{\url{http://www.ctan.org/pkg/pgf}} and \paket{textgreek}. Additionally the \TikZ libraries \textsf{calc} and \textsf{arrows} are loaded.
-
-Knowledge of \textsf{pgf} or \textsf{tikz} would be useful.
-
-\section{Motivation}
-This package has been written as a reaction to a question on \url{http://tex.stackexchange.com/}. To be more precise: as a reaction to the question \href{http://tex.stackexchange.com/questions/13863/molecular-orbital-diagrams-in-latex}{Molecular orbital diagrams in LaTeX}. There it says
-\begin{quote}\small\sffamily
- I'm wondering if anyone has seen a package for drawing (qualitative) molecular orbital splitting diagrams in \LaTeX? Or if there exist any packages that can be easily re-purposed to this task?
-
- Otherwise, I think I'll have a go at it in \TikZ.
-\end{quote}
-The problem was solved using \TikZ, since no package existed for that purpose. For one thing \MOname is intended to fill this gap. I also found it very tedious, to make all this copying and pasting when I needed a second, third, \ldots\ diagram. \MOname took care of that. 
-
-\section{Main Commands}
-All molecular orbital (MO) diagrams are created using the environment \lstinline=MOdiagram=. When the commands are described in the following sections, arguments are marked with (o) or (m) meaning \emph{optional} or \emph{mandatory} argument.
-
-\subsection{The \texttt{\textbackslash atom} Command}
-\begin{framed}
- \lstinline=\atom[<name>]{<pos>}{<|AO|-spec>}=
- \begin{itemize}\small
-  \item\lstinline=<name>= (o) caption of the atom
-  \item\lstinline=<pos>= (m) on the left or the right in the diagram
-  \item\lstinline=<|AO|-spec>= (m) specifications of the atomic orbitals (AO)
- \end{itemize}
-\end{framed}
-Let's take a look at an example:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{right}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-As you can see, the argument \lstinline=<|AO|-spec>= is essential to create the actual orbitals and the electrons within. You can use these key/value pairs to specify what you need:
-\begin{framed}
- \begin{itemize}
-  \item\lstinline+1s={<rel. energy>; <el-spec>}+
-  \item\lstinline+2s={<rel. energy>; <el-spec>}+
-  \item\lstinline+2p={<rel. energy>; <x el-spec>, <y el-spec>, <z el-spec>}+
- \end{itemize}
-\end{framed}
-\lstinline=<el-spec>= can have the values \lstinline=pair=, \lstinline=up= and \lstinline=down= or can be left empty. \lstinline=<rel. energy>= actually is the $y$ coordinate and shifts the AO vertically by \lstinline=<rel. energy>= \si{\centi\metre}.
-
-The argument \lstinline=<pos>= is important, when p orbitals are used. For instance compare the following example to the one before:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-When both variants are used one can also see, that the right atom is shifted to the right (hence the naming). The right atom is shifted by \SI{4}{\centi\metre} per default and canbe adjusted individually, see page \pageref{option:distance}.
-\begin{LTXexample}[pos=b]
- \begin{MOdiagram}
-  \atom{left}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
-  \atom{right}{
-    1s = {  0; pair} ,
-    2s = {  1; pair} ,
-    2p = {1.5; up, down }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-With the command \lstinline=\molecule= (section \ref{ssec:molecule}) the reason for the shift becomes clear.
-
-\marginnote{NEW}Any of the arguments for the AO can be left empty or be omitted.
-\begin{LTXexample}[pos=b]
- Without argument: default height, full:
- \begin{MOdiagram}
-  \atom{left}{1s, 2s, 2p}
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}[pos=b]
- empty argument: default height, empty:
- \begin{MOdiagram}
-  \atom{left}{1s=, 2s=, 2p=}
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}[pos=b]
- using some values:\\
- \begin{MOdiagram}
-  \atom{left}{1s, 2s=1, 2p={;,up} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{The \texttt{\textbackslash molecule} Command}\label{ssec:molecule}
-\begin{framed}
- \lstinline=\molecule[<name>]{<MO-spec>}=
- \begin{itemize}\small
-  \item\lstinline=<name>= (o) caption of the molecule
-  \item\lstinline=<MO-spec>= (m) specifications of the molecular orbitals (MO)
- \end{itemize}
-\end{framed}
-An example first:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  0; up } }
-  \molecule { 1sMO = {.75; pair } }
- \end{MOdiagram}
-\end{LTXexample}
-The command \lstinline=\molecule= connects the AO with the bonding and anti-bondung MO. \lstinline=\molecule= can only be used \emph{after} one has set \emph{both} atoms, since the orbitals, that should be connected, must be known.
-
-The argument \lstinline=<MO-spec>= accepts a comma separated list of key/value pairs:
-\begin{framed}
- \begin{itemize}
-  \item\lstinline+1sMO={<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}+ (connects the AO specified by \lstinline=1s=)
-  \item\lstinline+2sMO={<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}+ (connects the AO specified by \lstinline=2s=)
-  \item\lstinline+2pMO={<s energy gain>/<s energy loss>, <p energy gain>/<p energy loss>; <s el-spec>, <py el-spec>, <pz el- spec>, <py* el-spec>, <pz* el-spec>, <s* el-spec>}+ (connects the AO specified by \lstinline=2p=)
- \end{itemize}
-\end{framed}
-Obviously the regarding AO must have been set in order to connect them. This for example won't work:
-\begin{lstlisting}[basicstyle = {\ttfamily\small}]
- \begin{MOdiagram} 
-  \atom{left} { 1s = 0 }
-  \atom{right}{ 1s = 0 }
-  \molecule { 2sMO = .75 }
- \end{MOdiagram}
-\end{lstlisting}
-The value used in \lstinline=<energy gain>= determines how many \si{\centi\metre} the bonding MO lies below the lower AO or how many \si{\centi\metre} the anti-bondung MO lies above the higher AO.
-
-\begin{LTXexample}[pos=b]
- same level:
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  0; up } }
-  \molecule { 1sMO = {.75; pair } }
- \end{MOdiagram}
-
- different levels:
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  1; up } }
-  \molecule { 1sMO = {.25; pair } }
- \end{MOdiagram}
-\end{LTXexample}
-\marginnote{NEW}If you specify \lstinline=<energy loss>=, you can create non-symmetrical splittings. Then, the first value (\lstinline=<energy gain>=) is used for the bonding MO and the second value (\lstinline=<energy loss>=) is used for the anti-bonding MO.
-\begin{LTXexample}[pos=b]
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  0; up } }
-  \molecule { 1sMO = {.75/.25; pair } }
- \end{MOdiagram}
-
- \begin{MOdiagram}
-  \atom{left} { 1s = {  0; up } }
-  \atom{right}{ 1s = {  1; up } }
-  \molecule { 1sMO = {.25/.75; pair } }
- \end{MOdiagram}
-\end{LTXexample}
-
-Please be aware, that you have to specify \emph{two} such values or pairs with \lstinline=2pMO=: the splitting of the \textsigma\ orbitals and the splitting of the \textpi\ orbitals.
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 2p = { 0; up, up } }
-  \atom{right}{ 2p = { 1; up, up } }
-  \molecule { 2pMO = { 1.5, .75; pair, up, up } } 
- \end{MOdiagram}
-\end{LTXexample}
-
-The complete MO diagram for triplett dioxygen now could look something like that:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left}{
-    1s, 2s, 2p = {;pair,up,up}
-  }
-  \atom{right}{
-    1s, 2s, 2p = {;pair,up,up}
-  }
-  \molecule{
-    1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up}
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\newpage
-\subsection{The Naming Scheme}\label{Namensgebung}
-Since one wants to be able to put labels to the orbitals and since they are nodes in a tikzpicture, the internal naming scheme is important. It closely follows the function:
-\begin{center}
-\begin{MOdiagram}[distance=6cm,AO-width=20pt,labels-fs=\tt\footnotesize,labels-style={yshift=10pt}]
- \atom{left}{
-   1s=0,
-   2s=2,
-   2p=5,
-   label={ 1sleft={1sleft}, 2sleft={2sleft}, 2pxleft={2pxleft}, 2pyleft={2pyleft}, 2pzleft={2pzleft} }
- }
- \atom{right}{
-   1s=0,
-   2s=2,
-   2p=5,
-   label={ 1sright={1sright}, 2sright={2sright}, 2pxright={2pxright}, 2pyright={2pyright}, 2pzright={2pzright} }
- }
- \molecule{
-   1sMO=.5,
-   2sMO=.5,
-   2pMO={1.5,.5},
-   label={ 1sigma={1sigma}, 1sigma*={1sigma*}, 2sigma={2sigma}, 2sigma*={2sigma*}, 2psigma={2psigma}, 2psigma*={2psigma*}, 2piy={2piy}, 2piy*={2piy*}, 2piz={2piz}, 2piz*={2piz*} }
- }
-\end{MOdiagram}
-\end{center}
-With these names it is possible to reference the orbitals with the known \TikZ commands:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = 0 }
-  \atom{right}{ 1s = 0 }
-  \molecule { 1sMO = .75 }
-  \draw[<->,red,semithick] (1sigma.center) -- (1sigma*.center) ;
-  \draw[red] (1sigma*) ++ (2cm,.5cm) node {splitting} ;
- \end{MOdiagram}
-\end{LTXexample}
-
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = 0 }
-  \atom{right}{ 1s = 0 }
-  \molecule { 1sMO = .75 }
-  \draw[draw=blue,very thick,fill=blue!40,opacity=.5] (1sigma*) circle (8pt);
-  \draw[<-,shorten <=8pt,shorten >=15pt,blue] (1sigma*) --++(2,1) node {anti-bonding MO};
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{Placing AO and MO Arbitrarily}\label{ssec:AO_MO_irgendwo}
-The standard orbitals are not always sufficient in order to draw a correct MO diagram. For example in the MO diagram of \ce{XeF2} one would need this part, that illustrates the interaction between the bonding and anti-bonding combination of two p orbitals of Flourine with one p orbital of Xenon:
-\begin{center}
- \begin{MOdiagram}[names]
-  \atom[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}}
-  \atom[Xe]{right}{1s=1.25;pair}
-  \molecule[\ce{XeF2}]{1sMO={1/.25;pair}}
-  \AO(1cm){s}{0;up}
-  \AO(3cm){s}{0;pair}
-  \connect{ AO1 & AO2 }
-  \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
-  \node[above] at (AO2.90) {\footnotesize non-bonding};
-  \node[above] at (1sigma*.90) {\footnotesize anti-bonding};
- \end{MOdiagram}
-\end{center}
-To create diagrams like this there is the following command, which draws a single AO:
-\begin{framed}
- \lstinline+\AO[<name>](<xshift>){<type>}[<key = val>]{<energy>;<el-spec>}+
- \begin{itemize}\small
-  \item\lstinline=<name>= (o) name of the node; if not specified, \lstinline=|AO|#= is used where \lstinline=#= is a consecutive number.
-  \item\lstinline=<xshift>= (o) vertical position of the orbitals, a \TeX\ dimension.
-  \item\lstinline=<type>= (m) \lstinline=s= or \lstinline=p=
-  \item\lstinline+<key = val>+ (o) key/value pairs, with which the AO can be customized, see section \ref{ssec:AO_anpassen}.
-  \item\lstinline=<|AO|-spec>= (m) specification of the AO
- \end{itemize}
-\end{framed}
-
-\newpage
-Depending on the \lstinline=<type>= one s or three p orbitals are drawn.
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO{s}{0;}
-  \AO(-20pt){p}{1;pair,up,down}
- \end{MOdiagram}
-\end{LTXexample}
-
-If one wants to place such an AO at the position of an atom, one has to know their \lstinline=<xshift>=. They have predefined values (also see section \ref{orbital-positionen}):\label{xshift}
-\begin{itemize}
- \item atom left: \SI{1}{\centi\metre}
- \item molecule: \SI{3}{\centi\metre}
- \item atom right: \SI{5}{\centi\metre}
-\end{itemize}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} {1s=0}
-  \atom{right}{1s=0}
-  \molecule {1sMO=1}
-  \AO(1cm){s}{2}
-  \AO(3cm){s}{2}
-  \AO(5cm){s}{2}
- \end{MOdiagram}
-\end{LTXexample}
-Within the p orbitals there is an additional shift by \SI{20}{pt} per orbital. This is equivalent to a double shift by the length \lstinline=|AO|-width= (see section \ref{option:AO-width}):
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} {2p=0}
-  \atom{right}{2p=0}
-  % above the left atom:
-  \AO(1cm)     {s}{ .5}
-  \AO(1cm-20pt){s}{  1;up}
-  \AO(1cm-40pt){s}{1,5;down}
-  % above the right atom:
-  \AO(5cm)     {s}{ .5}
-  \AO(5cm+20pt){s}{  1;up}
-  \AO(5cm+40pt){s}{1.5;down}
- \end{MOdiagram}
-\end{LTXexample}
-
-The AO created with \lstinline=\AO= also can be connected. For this you can use the \TikZ command \lstinline=\draw= , of course. You can use the predefined node names \ldots
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO{s}{0} \AO(2cm){s}{1}
-  \AO{s}{2} \AO(2cm){s}{1.5}
-  \draw[red] (AO1.0) -- (AO2.180) (AO3.0) -- (AO4.180);
- \end{MOdiagram}
-\end{LTXexample}
-\ldots\ or use own node names
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO[a]{s}{0} \AO[b](2cm){s}{1}
-  \AO[c]{s}{2} \AO[d](2cm){s}{1.5}
-  \draw[red] (a.0) -- (b.180) (c.0) -- (d.180);
- \end{MOdiagram}
-\end{LTXexample}
-The predefined names are \lstinline=AO1=, \lstinline=AO2= \etc for the type \lstinline=s= and \lstinline=AO1x=, \lstinline=AO1y=, \lstinline=AO1z=,  \lstinline=AO2x= \etc for the type \lstinline=p=. Nodes of the type \lstinline=p= get a \lstinline=x=, \lstinline=y= or a \lstinline=z= if you specify your own name, too.
-\begin{LTXexample}[pos=b]
- \begin{MOdiagram}
-  \AO{p}{0}
-  \draw[<-,shorten >=5pt] (AO1y.-90) -- ++ (.5,-1) node {y};
- \end{MOdiagram}
- und
- \begin{MOdiagram}
-  \AO[A]{p}{0}
-  \draw[<-,shorten >=5pt] (Ay.-90) -- ++ (.5,-1) node {y};
- \end{MOdiagram}
-\end{LTXexample}
-
-However, if you want the lines to be drawn in the same style as the ones created by \lstinline=\molecule=\footnote{which can be customized, see page \pageref{option:lines}}, you should use the command \lstinline=\connect=.
-\begin{framed}
- \lstinline=\connect{<|AO-connect|>}=
- \begin{itemize}\small
-  \item\lstinline=<|AO-connect|>= (m) comma separated list of node name pairs connected with \lstinline=&=
- \end{itemize}
-\end{framed}
-This command expects a comma separated list of node name pairs, that are to be connected. The names have to be connected with a \lstinline=&=:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \AO{s}{0;} \AO(2cm){s}{1;}
-  \AO{s}{2;} \AO(2cm){s}{1.5;}
-  \connect{ AO1 & AO2, AO3 & AO4 }
- \end{MOdiagram}
-\end{LTXexample}
-Some things still need to be said: \lstinline=\connect= adds the anchor \lstinline=east= to the first name and the anchor \lstinline=west= to the second one. This means a connection only makes sense from the left to the right. However, you can add own anchors using the usual \TikZ way:
-\begin{LTXexample}
- \begin{tikzpicture}
-  \draw (0,0) node (a) {a} ++ (1,0) node (b) {b}
-        ++ (0,1) node (c) {c} ++ (-1,0) node (d) {d} ;
-  \connect{ a.90 & d.-90, c.180 & d.0 }
- \end{tikzpicture}
-\end{LTXexample}
-
-\subsection{The Positioning Scheme}\label{orbital-positionen}
-The figure below shows the values of the $x$ coordinates of the orbitals, depending in the values of \lstinline=<distance>= (\lstinline=<dist>=) and \lstinline=<|AO|-width>= (\lstinline=<|AO|>=). In sections \ref{option:distance} and \ref{option:AO-width} these lengths and how they can be changed are discussed.
-\begin{center}
-\begin{MOdiagram}[AO-width=22pt,labels-fs=\tt\scriptsize,labels-style={text width=40pt,align=center,yshift=11pt}]
- \atom{left}{
-   1s=0,
-   2s=2,
-   2p=5.5,
-   label={ 1sleft={1cm}, 2sleft={1cm}, 2pxleft={1cm - 4*<AO>}, 2pyleft={1cm - 2*<AO>}, 2pzleft={1cm} } }
- \atom{right}{
-   1s=0,
-   2s=2,
-   2p=5.5,
-   label={ 1sright={1cm + <dist>}, 2sright={1cm + <dist>}, 2pxright={1cm+ <dist>}, 2pyright={1cm + <dist> + 2*<AO>}, 2pzright={1cm + <dist> + 4*<AO>} } }
- \molecule{
-   1sMO=.5,
-   2sMO=.5,
-   2pMO={2,.75},
-   label={ 1sigma={.5*<dist> + 1cm}, 1sigma*={.5*<dist> + 1cm}, 2sigma={.5*<dist> + 1cm}, 2sigma*={.5*<dist> + 1cm}, 2psigma={.5*<dist> + 1cm}, 2psigma*={.5*<dist> + 1cm}, 2piy={.5*<dist> + 1cm - <AO>}, 2piy*={.5*<dist> + 1cm - <AO>}, 2piz={.5*<dist> + 1cm + <AO>}, 2piz*={.5*<dist> + 1cm + <AO>} }
- }
-\end{MOdiagram}
-\end{center}
-
-\newpage
-\subsection{Default Values}
-\marginnote*{NEW}If you leave the arguments (or better: values) for the specification of the AO or MO empty or omit them, default values are used. The table below shows you, which ones.
-\begin{center}\small
-\begin{tabular}{l>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l}
- \toprule & \normalfont\bfseries AO / MO & \normalfont\bfseries omitted             & \normalfont\bfseries empty \\\midrule
- syntax:  &                              & 1s                                       & 1s= \\\midrule
-          & 1s                           & \{0;pair\}                               & \{0;\} \\
-          & 2s                           & \{2;pair\}                               & \{2;\} \\
-          & 2p                           & \{5;pair,pair,pair\}                     & \{5;,,\} \\\midrule
-          & 1sMO                         & \{.5;pair,pair\}                         & \{.5;,\} \\
-          & 2sMO                         & \{.5;pair,pair\}                         & \{.5;,\} \\
-          & 2pMO                         & \{1.5,.5;pair,pair,pair,pair,pair,pair\} & \{1.5,.5;,,,,,\} \\\bottomrule
-\end{tabular}
-\end{center}
-This is similar for the \lstinline=\AO= command (page \pageref{ssec:AO_MO_irgendwo}); It needs a value for \lstinline=<energy>=, though.
-\begin{center}\small
-\begin{tabular}{>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l}
- \toprule\bfseries <type> & \bfseries <el-spec> \\\midrule
- s                        & pair \\
- p                        & pair,pair,pair \\\bottomrule
-\end{tabular}
-\end{center}
-Compare these examples:
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s={0;pair} }
-  \atom{right}{ 1s }
- \end{MOdiagram}
-
- \hrulefill
- 
- \begin{MOdiagram}
-  \atom{left}{ 1s=1 }
-  \atom{right}{ 1s= }
- \end{MOdiagram}
-\end{LTXexample}
-
-\section{Customization}
-Th options of the section \ref{ssec:umgebungs_optionen} can be set global as package option, \ie with \lstinline+\usepackage[<key = val>]{modiagram}+, or via the setup command \lstinline+\MOsetup{<key = val>}+.
-
-\subsection{Environment Options}\label{ssec:umgebungs_optionen}
-There are some options with which the layout of the MO diagrams can be changed:
-\begin{itemize}
- \item\lstinline+style=<type>+ change the style of the orbitals and the connecting lines, section \ref{option:style}.
- \item\lstinline+distance=<dim>+ distance betwen left and right atom, section \ref{option:distance}.
- \item\lstinline+|AO|-width=<dim>+ change the width of orbitals, section \ref{option:AO-width}.
- \item\lstinline+el-sep=<num>+ distance between the electron pair arrows, section \ref{option:electrons}.
- \item\lstinline+up-el-pos=<num>+ position of the spin-up arrow, section \ref{option:electrons}.
- \item\lstinline+down-el-pos=<num>+ position of the spin-down arrow, section \ref{option:electrons}.
- \item\lstinline+lines=<tikz>+ change the \TikZ style of the connecting lines, section \ref{option:lines}.
- \item\lstinline+names=<bool>+ add captions to the atoms and the molecule, section \ref{option:names}.
- \item\lstinline+names-style=<tikz>+ change the \TikZ style of the captions, section \ref{option:names_style}.
- \item\lstinline+names-style-add=<tikz>+  change the \TikZ style of the captions, section \ref{option:names_style}.
- \item\lstinline+labels=<bool>+ add default labels to the orbitals, section \ref{option:labels}.
- \item\lstinline+labels-fs=<cs>+ change the font size of the labels, section \ref{option:labels-fs}.
- \item\lstinline+labels-style=<tikz>+ change the \TikZ style of the labels, section \ref{option:labels-style}.
-\end{itemize}
-They all are discussed in the following sections. If they're used as options for the environment, they'r set locally and only change that environment.
-\begin{lstlisting}
- \begin{MOdiagram}[<key = value>]
-  ...
- \end{MOdiagram}
-\end{lstlisting}
-
-\subsubsection{Option \texttt{style}}\label{option:style}
-There are five different styles, which can be chosen.
-\begin{itemize}
- \item\lstinline+style=plain+ \AOinline[style=plain]{pair} (default)
- \item\lstinline+style=square+ \AOinline[style=square]{pair}
- \item\lstinline+style=circle+ \AOinline[style=circle]{pair}
- \item\lstinline+style=round+ \AOinline[style=round]{pair}
- \item\lstinline+style=fancy+ \AOinline[style=fancy]{pair}
-\end{itemize}
-Let's take the MO diagram of \ce{H2} to illustrate the different styles:
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=plain]% default
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=square]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\marginnote*{NEW}\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=circle]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=round]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=fancy]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{distance}}\label{option:distance}
-Depending on labels and captions the \SI{4}{\centi\metre} by which the right and left atom are separated can be too small. With \lstinline+distance=<dim>+ he length can be adjusted. With this, the position of the right atom is changed to \lstinline=1cm + <dim>= and the position of the molecule is changed to \lstinline=0.5*(1cm + <dim>)=, also see page \pageref{xshift} and section \ref{orbital-positionen}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[distance=6cm]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{AO-width}}\label{option:AO-width}
-The length \lstinline=|AO|-width= sets the length of the horizontal line in a orbital displayed with the \lstinline=plain= style. It's default value is \SI{10}{pt}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[AO-width=15pt]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[style=fancy,AO-width=15pt]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-By changing the value of \lstinline=|AO|-width= the positions of the p and the \textpi\ orbitals also change, see section \ref{orbital-positionen}.
-
-\subsubsection{Optionen \texttt{el-sep}, \texttt{up-el-pos} und \texttt{down-el-pos}}\label{option:electrons}
-\marginnote*{NEW}These three options change the horizontal positions of the arrows representing the electrons in a AO/MO. The option \lstinline+el-sep=<num>+ needs a value between \lstinline=0= and \lstinline=1=. \lstinline=0= means \emph{no} distance between the arrows and \lstinline=1= \emph{full} distance (with respect to the langth \lstinline=|AO|-width=, see section \ref{option:AO-width}).
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[el-sep=.2]% default
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[el-sep=0]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[el-sep=1]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-The options \lstinline+up-el-pos=<num>+ and \lstinline+down-el-pos=<num>+ can be used alternatively to place the spin-up and spin-down electron, respectively. Again they need values between \lstinline=0= and \lstinline=1=. This time \lstinline=0= means \emph{on the left} and \lstinline=1= means \emph{on the right}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[up-el-pos=.4,down-el-pos=.6]% default
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[up-el-pos=.333,down-el-pos=.667]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[up-el-pos=.7,down-el-pos=.3]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{lines}}\label{option:lines}
-The option \lstinline=lines= can be used to modify the \TikZ style of the connecting lines:
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[lines={gray,thin}]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{names}}\label{option:names}
-If you use the option \lstinline=names=, the atoms and the molecule get captions, if you have used the optional \lstinline=<name>= argument of \lstinline=\atom= and/or \lstinline=\molecule=.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Optionens \texttt{names-style} and \texttt{names-style-add}}\label{option:names_style}
-\marginnote*{NEW}These options enable to customize the style of the captions of the atoms and of the molecule. By default this setting is used: \lstinline+\names-style={anchor=base}+\footnote{Please see “\TikZ and PGF \textendash\ Manual for Version 2.10” p.\,183 section 16.4.4 (pgfmanual.pdf) for the meaning}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style={draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-With this the default setting is overwritten. As you can see, this destroys the vertical alignment of the nodes. In order to avoid that you can for example specify \lstinline=text height= and \lstinline=text depth= yourself \ldots
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\ldots, add the \lstinline=anchor= again \ldots
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style={anchor=base, draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\ldots\ or use the option \lstinline=names-style-add=. It doesn't overwrite the current setting, but appends the new declaration:
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[names,names-style-add={draw=blue}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}[pos=b]
- \MOsetup{names,names-style={text height=2.5ex,text depth=.5ex,draw=blue!80,rounded corners}}
- \begin{MOdiagram}
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
- \begin{MOdiagram}[names-style-add={fill=blue!20}]
-  \atom[p]{left} { 1s = {;up} }
-  \atom[b]{right}{ 1s = {;up} }
-  \molecule[\ce{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{labels}}\label{option:labels}
-If you use the option \lstinline=labels=, predefined labels are written below the orbitals. These labels can be changed, see section \ref{key:label}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{labels-fs}}\label{option:labels-fs}
-Labels are set with the font size \lstinline=\small=. If you want to change that, you can use the option \lstinline=labels-fs=.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels,labels-fs=\footnotesize]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-This also allows you to change the font style or font shape of the labels.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels,labels-fs=\sffamily\footnotesize]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{Option \texttt{labels-style}}\label{option:labels-style}
-The option \lstinline=labels-style= changes the \TikZ style of the nodes, within which the labels are written.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels,labels-style={blue,yshift=4pt}]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{\texttt{\textbackslash atom} and \texttt{\textbackslash molecule} Specific Customizations}
-\subsubsection{The \texttt{label} Key}\label{key:label}
-If you don't want to use the predefined labels, change single labels or use only one or two labels, you can use the key \lstinline=label=. This key is used in the \lstinline=\atom= and  \lstinline=\molecule= commands in the \lstinline=<|AO|-spec>= or \lstinline=<MO-spec>= argument, respectively. The key awaits a comma separated key/value list. The names mentioned in section \ref{Namensgebung} are used as keys to specify the AO, that you want to label.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels-fs=\footnotesize]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{
-    1sMO  = {.75;pair},
-    label = { 1sigma = {bonding MO} }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- \begin{MOdiagram}[style=square,distance=6cm]
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{
-    1sMO  = {.75;pair} ,
-    label = {
-      1sigma  = $\sigma$,
-      1sigma* = $\sigma^*$
-    }
-  }
-  \node[right] at (1sigma.-45) {bonding};
-  \node[right] at (1sigma*.45) {anti-bonding};
- \end{MOdiagram}
-\end{LTXexample}
-
-If the key is used together with the \lstinline=labels= option (page \pageref{option:labels}), single labels are overwritten:
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels]
-  \atom[H]{left} { 1s = {;up} }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{
-    1sMO  = {.75;pair},
-    label = { 1sigma = \textcolor{red}{??} }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{The \texttt{color} Key}\label{key:color}
-Analogous to the \lstinline=label= key the \lstinline=color= key can be used to display coloured electrons:
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}[labels-fs=\footnotesize]
-  \atom[H]{left}{
-    1s, color = { 1sleft = blue }
-  }
-  \atom[H]{right}{
-    1s, color = { 1sright = red }
-  }
-  \molecule[\ce{H2}]{
-    1sMO,
-    label = { 1sigma = {bonding MO} },
-    color = { 1sigma = green, 1sigma* = cyan }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\newpage
-\subsubsection{The \texttt{up-el-pos} and \texttt{down-el-pos} keys}\label{key:electrons}
-\marginnote*{NEW}The keys \lstinline=up-el-pos= and \lstinline=down-el-pos= allow it to shift the arrows representing the electrons in a single AO or MO individually. You need to use values between \lstinline=0= and \lstinline=1=, also see section \ref{option:electrons}.
-\begin{LTXexample}
- % use package `mhchem'
- \begin{MOdiagram}
-  \atom[H]{left}{
-    1s        = {;up},
-    up-el-pos = { 1sleft=.5 }
-  }
-  \atom[H]{right}{ 1s = {;up} }
-  \molecule[\ce{H2}]{
-    1sMO        = {.75;pair} ,
-    up-el-pos   = { 1sigma=.15 } ,
-    down-el-pos = { 1sigma=.85 }
-  }
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{\texttt{\textbackslash AO} Specific Customizations}\label{ssec:AO_anpassen}
-\marginnote*{NEW}These keys enable to customize orbitals created with \lstinline=\AO=.
-
-\subsubsection{The \texttt{label} Key}\label{key:AO_label}
-The key \lstinline=label[x/y/z]= allows you to put a label to the AO/MO. If you use the type \lstinline=p=, you can specify the orbital you want to label in square brackets:
-\begin{LTXexample}
- \begin{MOdiagram}[style=square]
-  \AO{s}[label={s orbital}]{0}
-  \AO{p}[label[y]=py,label[z]=pz]{1.5}
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{The \texttt{color} Key}\label{key:AO_color}
-Analogous to the \lstinline=label= key there is the key \lstinline=color[x/y/z]=, which enables you to choose a color for the electrons. If you use the type \lstinline=p=, you can specify the orbital in square brackets:
-\begin{LTXexample}
- \begin{MOdiagram}[style=square]
-  \AO{s}[color=red]{0}
-  \AO{p}[color[y]=green,color[z]=cyan]{1.5}
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsubsection{The \texttt{up-el-pos} and \texttt{down-el-pos} Keys}\label{key:AO_electrons}
-Then there are the keys \lstinline=up-el-pos[x/y/z]= and \lstinline=down-el-pos[x/y/z]=, with which the electrons can be shifted horizontally. You can use values between \lstinline=0= and \lstinline=1=, also see section \ref{option:electrons}. If you use the type \lstinline=p=, you can specify the orbital in square brackets:
-\begin{LTXexample}
- \begin{MOdiagram}[style=square]
-  \AO{s}[up-el-pos=.15]{0}
-  \AO{p}[up-el-pos[y]=.15,down-el-pos[z]=.15]{1.5}
- \end{MOdiagram}
-\end{LTXexample}
-
-\subsection{Energy Axis}
-Last but not least one might want to add an energy axis to the diagram. For this there is the command \lstinline=\EnergyAxis=
-\begin{framed}
- \lstinline+\EnergyAxis[<key = val>]+
- \begin{itemize}\small
-  \item\lstinline+<key = val>+ (o) ey/value pairs to modify the axis
- \end{itemize}
-\end{framed}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{ 1sMO = {.75;pair} }
-  \EnergyAxis
- \end{MOdiagram}
-\end{LTXexample}
-For the time being there are two keys to modify the axis.
-\begin{framed}
- \begin{itemize}
-  \item\lstinline+title=<title>+ axis label (default: \lstinline=energy=).
-  \item\lstinline+head=<tikz-arrow-head>+ arrow head; you can use the arrow heads specified in the \TikZ library \paket{arrows} (pgfmanual v2.10 pages 256ff.) (default: \lstinline=>=).
- \end{itemize}
-\end{framed}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{ 1sMO = {.75;pair} }
-  \EnergyAxis[title]
- \end{MOdiagram}
-\end{LTXexample}
-\begin{LTXexample}
- \begin{MOdiagram}
-  \atom{left} { 1s = {;up} }
-  \atom{right}{ 1s = {;up} }
-  \molecule{ 1sMO = {.75;pair} }
-  \EnergyAxis[title=E,head=stealth]
- \end{MOdiagram}
-\end{LTXexample}
-
-\newpage
-\section{Examples}
-The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
-\begin{LTXexample}
- % use packages `mhchem' and `chemfig' 
- \begin{MOdiagram}[names]
-  \atom[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}}
-  \atom[Xe]{right}{1s=1.25;pair}
-  \molecule[\ce{XeF2}]{1sMO={1/.25;pair}}
-  \AO(1cm){s}{0;up}
-  \AO(3cm){s}{0;pair}
-  \connect{ AO1 & AO2 }
-  \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
-  \node[above] at (AO2.90) {\footnotesize non-bonding};
-  \node[above] at (1sigma*.90) {\footnotesize anti-bonding};
- \end{MOdiagram}
-\end{LTXexample}
-
-\begin{LTXexample}[pos=b]
- % use packages `mhchem' (and `textgreek' loaded by `MOdiagram')
- \begin{figure}
-  \centering
-  \begin{MOdiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize]
-   \atom[\ce{O_a}]{left}{
-     1s, 2s, 2p = {;pair,up,up}
-   }
-   \atom[\ce{O_b}]{right}{
-     1s, 2s, 2p = {;pair,up,up}
-   }
-   \molecule[\ce{O2}]{
-     1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up},
-     color = { 2piy*=red, 2piz*=red }
-   }
-   \EnergyAxis
-  \end{MOdiagram}
-  \caption{MO diagram of $^3$\textSigma-\ce{O2}.}
- \end{figure}
-\end{LTXexample}
-
-\begin{LTXexample}[pos=b]
- % use package `chemfig'
- \begin{figure}
-  \centering\MOsetup{style = fancy, distance = 7cm, AO-width = 15pt, labels}
-  \begin{MOdiagram}
-   \atom[N]{left}{
-     2p = {0;up,up,up}
-   }
-   \atom[O]{right}{
-     2p = {2;pair,up,up}
-   }
-   \molecule[NO]{
-     2pMO = {1.8,.4;pair,pair,pair,up},
-     color = { 2piy*=red }
-   }
-   \EnergyAxis
-  \end{MOdiagram}
-  \caption{Part of the MO diagram of \protect\Lewis{4.,NO}.}
- \end{figure}
-\end{LTXexample}
-
-\end{document}
-\ No newline at end of file
diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_en.pdf b/Master/texmf-dist/doc/latex/modiagram/modiagram_en.pdf
new file mode 100644
index 00000000000..5acee36ab14
--- /dev/null
+++ b/Master/texmf-dist/doc/latex/modiagram/modiagram_en.pdf
diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex b/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
new file mode 100644
index 00000000000..b47614d4a7a
--- /dev/null
+++ b/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
@@ -0,0 +1,1194 @@
+% arara: pdflatex
+% arara: pdflatex
+% arara: makeindex: { sort: true, style: modiagram_en.ist }
+% arara: pdflatex
+% --------------------------------------------------------------------------
+% the MODIAGRAM package
+%
+%   easy creation of molecular orbital diagrams
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% Web:    https://www.bitbucket.org/cgnieder/modiagram
+% E-Mail: contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011--2012 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+%   http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+%
+% This work consists of the files modiagram.sty, modiagram_en.tex,
+% README and the derived file modiagram_en.pdf.
+% --------------------------------------------------------------------------
+% if you want to compile this documentation you'll need the document class
+% `cnpkgdoc' which you can get here:
+%    https://bitbucket.org/cgnieder/cnpkgdoc/
+%    the class is licensed LPPL 1.3 or later
+\documentclass{cnpkgdoc}
+\docsetup{
+  pkg      = modiagram,
+  subtitle = Easy Creation of Molecular Orbital Diagrams ,
+  code-box     = {
+    skipbelow        = .5\baselineskip plus .5ex minus .5ex ,
+    skipabove        = .5\baselineskip plus .5ex minus .5ex ,
+    roundcorner      = 3pt ,
+    innerleftmargin  = 1.5em ,
+    innerrightmargin = 1.5em
+  }
+}
+
+\addcmds{
+  AO,
+  atom,
+  ch,
+  connect,
+  draw,
+  EnergyAxis,
+  lewis,
+  Lewis,
+  molecule,
+  MOsetup,
+  node,
+  textcolor,
+  textsigma,
+  textSigma
+}
+
+\usepackage[osf]{libertine}
+\cnpkgcolors{
+  main   => cnpkgred ,
+  key    => yellow!40!brown ,
+  module => cnpkgblue ,
+  link   => black!90
+}
+
+\renewcommand*\othersectionlevelsformat[3]{%
+  \textcolor{main}{#3\autodot}\enskip}
+\renewcommand*\partformat{%
+  \textcolor{main}{\partname~\thepart\autodot}}
+
+\usepackage{embrac}
+\ChangeEmph{[}[,.02em]{]}[.055em,-.08em]
+\ChangeEmph{(}[-.01em,.04em]{)}[.04em,-.05em]
+\usepackage{fnpct}
+
+\usepackage{booktabs}
+
+\usepackage{acro}
+\DeclareAcronym{AO}{AO}{atomic orbital}
+\DeclareAcronym{MO}{MO}{molecular orbital}
+
+\usepackage{chemmacros,chemfig}
+\chemsetup[chemformula]{font-family=fxl}
+
+\usepackage{makeidx}
+\usepackage{filecontents}
+\begin{filecontents*}{\jobname.ist}
+ heading_prefix "{\\bfseries "
+ heading_suffix "\\hfil}\\nopagebreak\n"
+ headings_flag  1
+ delim_0 "\\dotfill "
+ delim_1 "\\dotfill "
+ delim_2 "\\dotfill "
+ delim_r "\\nohyperpage{\\textendash}"
+ suffix_2p "\\nohyperpage{\\,f.}"
+ suffix_3p "\\nohyperpage{\\,ff.}"
+\end{filecontents*}
+
+\makeindex
+
+\TitlePicture{%
+\begin{MOdiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names]
+  \atom[N]{left}{
+    2p = {0;up,up,up}
+  }
+  \atom[O]{right}{
+    2p = {2;pair,up,up}
+  }
+  \molecule[NO]{
+    2pMO = {1.8,.4;pair,pair,pair,up},
+    color = { 2piy*=red }
+  }
+ \end{MOdiagram}}
+
+\NewDocumentCommand \AOinline { o m }
+  {%
+    \begingroup
+      \IfNoValueTF{#1}
+        {\MOsetup{ style=square,AO-width=8pt }}%
+        {\MOsetup{ style=square,AO-width=8pt , #1 }}%
+      \begin{MOdiagram}
+        \AO{s}{0;#2}
+      \end{MOdiagram}%
+    \endgroup
+  }
+
+\pdfstringdefDisableCommands{%
+  \def\key#1{#1}%
+}
+
+\begin{document}
+
+\section{Licence, Requirements}
+Permission is granted to copy, distribute and/or modify this software under the
+terms of the LaTeX Project Public License, version 1.3 or later
+(\url{http://www.latex-project.org/lppl.txt}). This package has the status
+``maintained.''
+
+\modiagram needs and loads the packages \paket{expl3}, \paket{xparse},
+\paket{l3keys2e}, \paket[pgf]{\protect\TikZ} and \paket{textgreek}. Additionally the
+\TikZ libraries \paket*{calc} and \paket*{arrows} are loaded. Knowledge of
+\paket*{pgf} or \TikZ are helpful.
+
+\section{Motivation}
+This package has been written as a reaction to a question on
+\url{http://tex.stackexchange.com/}. To be more precise: as a reaction to the
+question ``\href{http://tex.stackexchange.com/questions/13863/molecular-orbital-diagrams-in-latex}%
+{Molecular orbital diagrams in LaTeX}.'' There it says
+\begin{zitat}
+ I'm wondering if anyone has seen a package for drawing (qualitative) molecular
+ orbital splitting diagrams in \LaTeX? Or if there exist any packages that can
+ be easily re-purposed to this task?
+
+ Otherwise, I think I'll have a go at it in \TikZ.
+\end{zitat}
+The problem was solved using \TikZ, since no package existed for that purpose.
+For one thing \modiagram is intended to fill this gap. I also found it very
+tedious, to make all this copying and pasting when I needed a second, third,
+\ldots\ diagram. \modiagram took care of that. 
+
+\section{Main Commands}
+All molecular orbital (MO) diagrams are created using the environment
+\env{MOdiagram}{}.
+
+\subsection{The \cmd{atom} Command}
+\begin{beschreibung}
+ \Befehl{atom}[<name>]{left|right}\ma{<AO-spec>} \\
+   \oa{<name>} caption of the atom;\\
+   \ma{left|right} on the left or the right in the diagram;\\
+   \ma{<AO-spec>} specifications of the \acp{AO}.
+\end{beschreibung}
+Let's take a look at an example:
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{right}{
+    1s = {  0; pair} ,
+    2s = {  1; pair} ,
+    2p = {1.5; up, down }
+  }
+ \end{MOdiagram}
+\end{beispiel}
+
+As you can see, the argument \ma{<AO-spec>} is essential to create the actual
+orbitals and the electrons within. You can use these key/value pairs to specify
+what you need:
+\begin{beschreibung}
+ \Option{1s}{<rel-energy>; <el-spec>}
+ \Option{2s}{<rel-energy>; <el-spec>}
+ \Option{2p}{<rel-energy>; <x el-spec>, <y el-spec>, <z el-spec>} \\
+   \code{<el-spec>} can have the values \code{pair}, \code{up} and \code{down} or
+   can be left empty. \code{<rel-energy>} actually is the $y$ coordinate and shifts
+   the \ac{AO} vertically by \code{<rel-energy>} \si{\centi\metre}.
+\end{beschreibung}
+
+The argument \ma{left|right} is important, when p orbitals are used. For instance
+compare the following example to the one before:
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left}{
+    1s = {  0; pair} ,
+    2s = {  1; pair} ,
+    2p = {1.5; up, down }
+  }
+ \end{MOdiagram}
+\end{beispiel}
+
+When both variants are used one can also see, that the right atom is shifted to
+the right (hence the naming). The right atom is shifted by \SI{4}{\centi\metre}
+per default and can be adjusted individually, see page~\pageref{option:distance}.
+\begin{beispiel}[below]
+ \begin{MOdiagram}
+  \atom{left}{
+    1s = {  0; pair} ,
+    2s = {  1; pair} ,
+    2p = {1.5; up, down }
+  }
+  \atom{right}{
+    1s = {  0; pair} ,
+    2s = {  1; pair} ,
+    2p = {1.5; up, down }
+  }
+ \end{MOdiagram}
+\end{beispiel}
+With the command \cmd{molecule} (section~\ref{ssec:molecule}) the reason for the
+shift becomes clear.
+
+Any of the arguments for the \ac{AO} can be left empty or be omitted.
+\begin{beispiel}
+ Without argument: default height, full:
+ \begin{MOdiagram}
+  \atom{left}{1s, 2s, 2p}
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ empty argument: default height, empty:
+ \begin{MOdiagram}
+  \atom{left}{1s=, 2s=, 2p=}
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ using some values:\\
+ \begin{MOdiagram}
+  \atom{left}{1s, 2s=1, 2p={;,up} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsection{The \cmd{molecule} Command}\label{ssec:molecule}
+\begin{beschreibung}
+ \Befehl{molecule}[<name>]{<MO-spec>} \\
+   \oa{<name>} caption of the molecule; \\
+   \ma{<MO-spec>} specifications of the \acp{MO};
+\end{beschreibung}
+An example first:
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 1s = {  0; up } }
+  \atom{right}{ 1s = {  0; up } }
+  \molecule { 1sMO = {.75; pair } }
+ \end{MOdiagram}
+\end{beispiel}
+The command \cmd{molecule} connects the \acp{AO} with the bonding and anti-bondung
+\acp{MO}. \cmd{molecule} can only be used \emph{after} one has set \emph{both}
+atoms since the orbitals that are to be connected must be known.
+
+The argument \ma{<MO-spec>} accepts a comma separated list of key/value pairs:
+\begin{beschreibung}
+  \option{1sMO}{<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}
+    connects the \acp{AO} specified by \key{1s}.
+  \option{2sMO}{<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}
+    connects the \acp{AO} specified by \key{2s}.
+  \option{2pMO}{<s energy gain>/<s energy loss>, <p energy gain>/<p energy loss>;
+    <s el-spec>, <py el-spec>, <pz el- spec>, <py* el-spec>, <pz* el-spec>,
+    <s* el-spec>}
+    connects the \acp{AO} specified by \key{2p}.
+\end{beschreibung}
+Obviously the regarding \acp{AO} must have been set in order to connect them.
+This for example won't work:
+\begin{beispiel}[code only]
+ \begin{MOdiagram} 
+  \atom{left} { 1s = 0 }
+  \atom{right}{ 1s = 0 }
+  \molecule { 2sMO = .75 }
+ \end{MOdiagram}
+\end{beispiel}
+The value used in \code{<energy gain>} determines how many \si{\centi\metre} the
+bonding \ac{MO} lies below the lower \ac{AO} or how many \si{\centi\metre} the
+anti-bondung \ac{MO} lies above the higher \ac{AO}.
+
+\begin{beispiel}[below]
+ same level:
+ \begin{MOdiagram}
+  \atom{left} { 1s = {  0; up } }
+  \atom{right}{ 1s = {  0; up } }
+  \molecule { 1sMO = {.75; pair } }
+ \end{MOdiagram}
+
+ different levels:
+ \begin{MOdiagram}
+  \atom{left} { 1s = {  0; up } }
+  \atom{right}{ 1s = {  1; up } }
+  \molecule { 1sMO = {.25; pair } }
+ \end{MOdiagram}
+\end{beispiel}
+
+If you specify \code{<energy loss>} you can create non-symmetrical splittings.
+Then, the first value (\code{<energy gain>}) is used for the bonding \ac{MO} and
+the second value (\code{<energy loss>}) is used for the anti-bonding \ac{MO}.
+\begin{beispiel}[below]
+ \begin{MOdiagram}
+  \atom{left} { 1s = {  0; up } }
+  \atom{right}{ 1s = {  0; up } }
+  \molecule { 1sMO = {.75/.25; pair } }
+ \end{MOdiagram}
+
+ \begin{MOdiagram}
+  \atom{left} { 1s = {  0; up } }
+  \atom{right}{ 1s = {  1; up } }
+  \molecule { 1sMO = {.25/.75; pair } }
+ \end{MOdiagram}
+\end{beispiel}
+
+Please be aware, that you have to specify \emph{two} such values or pairs with
+\key{2pMO}: the splitting of the \textsigma\ orbitals and the splitting of the
+\textpi\ orbitals.
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 2p = { 0; up, up } }
+  \atom{right}{ 2p = { 1; up, up } }
+  \molecule { 2pMO = { 1.5, .75; pair, up, up } } 
+ \end{MOdiagram}
+\end{beispiel}
+
+The complete \ac{MO} diagram for triplett dioxygen now could look something like
+that:
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left}{
+    1s, 2s, 2p = {;pair,up,up}
+  }
+  \atom{right}{
+    1s, 2s, 2p = {;pair,up,up}
+  }
+  \molecule{
+    1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up}
+  }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsection{The Naming Scheme}\label{Namensgebung}
+Since one wants to be able to put labels to the orbitals and since they are nodes
+in a \code{tikzpicture}, the internal naming scheme is important. It closely
+follows the function:
+\begin{center}
+\begin{MOdiagram}[distance=6cm,AO-width=20pt,labels-fs=\tt\footnotesize,labels-style={yshift=10pt}]
+ \atom{left}{
+   1s=0,
+   2s=2,
+   2p=5,
+   label={ 1sleft={1sleft}, 2sleft={2sleft}, 2pxleft={2pxleft}, 2pyleft={2pyleft}, 2pzleft={2pzleft} }
+ }
+ \atom{right}{
+   1s=0,
+   2s=2,
+   2p=5,
+   label={ 1sright={1sright}, 2sright={2sright}, 2pxright={2pxright}, 2pyright={2pyright}, 2pzright={2pzright} }
+ }
+ \molecule{
+   1sMO=.5,
+   2sMO=.5,
+   2pMO={1.5,.5},
+   label={ 1sigma={1sigma}, 1sigma*={1sigma*}, 2sigma={2sigma}, 2sigma*={2sigma*}, 2psigma={2psigma}, 2psigma*={2psigma*}, 2piy={2piy}, 2piy*={2piy*}, 2piz={2piz}, 2piz*={2piz*} }
+ }
+\end{MOdiagram}
+\end{center}
+With these names it is possible to reference the orbitals with the known \TikZ
+commands:
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 1s = 0 }
+  \atom{right}{ 1s = 0 }
+  \molecule { 1sMO = .75 }
+  \draw[<->,red,semithick] (1sigma.center) -- (1sigma*.center) ;
+  \draw[red] (1sigma*) ++ (2cm,.5cm) node {splitting} ;
+ \end{MOdiagram}
+\end{beispiel}
+
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 1s = 0 }
+  \atom{right}{ 1s = 0 }
+  \molecule { 1sMO = .75 }
+  \draw[draw=blue,very thick,fill=blue!40,opacity=.5] (1sigma*) circle (8pt);
+  \draw[<-,shorten <=8pt,shorten >=15pt,blue] (1sigma*) --++(2,1) node {anti-bonding MO};
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsection{Placing AOs and MOs Arbitrarily}\label{ssec:AO_MO_irgendwo}
+The standard orbitals are not always sufficient in order to draw a correct \ac{MO}
+diagram. For example in the \ac{MO} diagram of \ch{XeF2} one would need the part
+that illustrates the interaction between the bonding and anti-bonding combination
+of two p orbitals of Flourine with one p orbital of Xenon:
+\begin{center}
+ \begin{MOdiagram}[names]
+  \atom[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}}
+  \atom[Xe]{right}{1s=1.25;pair}
+  \molecule[\ch{XeF2}]{1sMO={1/.25;pair}}
+  \AO(1cm){s}{0;up}
+  \AO(3cm){s}{0;pair}
+  \connect{ AO1 & AO2 }
+  \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
+  \node[above] at (AO2.90) {\footnotesize non-bonding};
+  \node[above] at (1sigma*.90) {\footnotesize anti-bonding};
+ \end{MOdiagram}
+\end{center}
+
+To create diagrams like this there is the following command, which draws a single
+\ac{AO}:
+\begin{beschreibung}
+ \Befehl{AO}[<name>]\da{<xshift>}\ma{<type>}\oa{<key = val>}\ma{<energy>;<el-spec>} \\
+   \oa{<name>} (optional) name of the node; if not specified, \code{AO\#} is used where
+   \code{\#} is a consecutive number. \\
+   \oa{<xshift>} vertical position of the orbitals, a \TeX\ dimension. \\
+   \ma{<type>} \code{s} or \code{p}. \\
+   \oa{<key = val>} key/value pairs with which the \ac{AO} can be customized, see
+   section~\ref{ssec:AO_anpassen}. \\
+   \ma{<AO-spec>} specification of the \ac{AO}.
+\end{beschreibung}
+
+Depending on the \code{<type>} one s or three p orbitals are drawn.
+\begin{beispiel}
+ \begin{MOdiagram}
+  \AO{s}{0;}
+  \AO(-20pt){p}{1;pair,up,down}
+ \end{MOdiagram}
+\end{beispiel}
+
+If one wants to place such an \ac{AO} at the position of an atom, one has to know
+their \code{<xshift>}. They have predefined values (also see
+section~\ref{orbital-positionen}):\label{xshift}
+\begin{itemize}
+ \item atom left: \SI{1}{\centi\metre}
+ \item molecule: \SI{3}{\centi\metre}
+ \item atom right: \SI{5}{\centi\metre}
+\end{itemize}
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} {1s=0}
+  \atom{right}{1s=0}
+  \molecule {1sMO=1}
+  \AO(1cm){s}{2}
+  \AO(3cm){s}{2}
+  \AO(5cm){s}{2}
+ \end{MOdiagram}
+\end{beispiel}
+Within the p orbitals there is an additional shift by \SI{20}{pt} per orbital.
+This is equivalent to a double shift by the length \code{AO-width} (see
+section~\ref{option:AO-width}):
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} {2p=0}
+  \atom{right}{2p=0}
+  % above the left atom:
+  \AO(1cm)     {s}{ .5}
+  \AO(1cm-20pt){s}{  1;up}
+  \AO(1cm-40pt){s}{1,5;down}
+  % above the right atom:
+  \AO(5cm)     {s}{ .5}
+  \AO(5cm+20pt){s}{  1;up}
+  \AO(5cm+40pt){s}{1.5;down}
+ \end{MOdiagram}
+\end{beispiel}
+
+The \acp{AO} created with \cmd{AO} also can be connected. For this you can use
+the \TikZ command \cmd{draw}, of course. You can use the predefined node names\ldots
+\begin{beispiel}
+ \begin{MOdiagram}
+  \AO{s}{0} \AO(2cm){s}{1}
+  \AO{s}{2} \AO(2cm){s}{1.5}
+  \draw[red] (AO1.0) -- (AO2.180) (AO3.0) -- (AO4.180);
+ \end{MOdiagram}
+\end{beispiel}
+\ldots\ or use own node names
+\begin{beispiel}
+ \begin{MOdiagram}
+  \AO[a]{s}{0} \AO[b](2cm){s}{1}
+  \AO[c]{s}{2} \AO[d](2cm){s}{1.5}
+  \draw[red] (a.0) -- (b.180) (c.0) -- (d.180);
+ \end{MOdiagram}
+\end{beispiel}
+
+The predefined names are \code{AO1}, \code{AO2} \etc for the type \code{s} and
+\code{AO1x}, \code{AO1y}, \code{AO1z}, \code{AO2x} \etc for the type \code{p}.
+Nodes of the type \code{p} get an \code{x}, \code{y} or \code{z} if you specify
+your own name, too.
+\begin{beispiel}
+ \begin{MOdiagram}
+  \AO{p}{0}
+  \draw[<-,shorten >=5pt] (AO1y.-90) -- ++ (.5,-1) node {y};
+ \end{MOdiagram}
+ and
+ \begin{MOdiagram}
+  \AO[A]{p}{0}
+  \draw[<-,shorten >=5pt] (Ay.-90) -- ++ (.5,-1) node {y};
+ \end{MOdiagram}
+\end{beispiel}
+
+However, if you want the lines to be drawn in the same style as the ones created
+by \cmd{molecule}\footnote{which can be customized, see page~\pageref{option:lines}},
+you should use the command \cmd{connect}.
+\begin{beschreibung}
+ \Befehl{connect}{<AO-connect>} \\
+   \ma{<AO-connect>} comma separated list of node name pairs connected with
+   \code{\&}.
+\end{beschreibung}
+This command expects a comma separated list of node name pairs that are to be
+connected. The names have to be connected with a \code{\&}:
+\begin{beispiel}
+ \begin{MOdiagram}
+  \AO{s}{0;} \AO(2cm){s}{1;}
+  \AO{s}{2;} \AO(2cm){s}{1.5;}
+  \connect{ AO1 & AO2, AO3 & AO4 }
+ \end{MOdiagram}
+\end{beispiel}
+
+Some things still need to be said: \cmd{connect} adds the anchor \code{east} to
+the first name and the anchor \code{west} to the second one. This means a
+connection only makes sense from the left to the right. However, you can add own
+anchors using the usual \TikZ way:
+\begin{beispiel}
+ \begin{tikzpicture}
+  \draw (0,0) node (a) {a} ++ (1,0) node (b) {b}
+        ++ (0,1) node (c) {c} ++ (-1,0) node (d) {d} ;
+  \connect{ a.90 & d.-90, c.180 & d.0 }
+ \end{tikzpicture}
+\end{beispiel}
+
+\subsection{The Positioning Scheme}\label{orbital-positionen}
+The figure below shows the values of the $x$ coordinates of the orbitals
+depending on the values of \code{<distance>} (\code{<dist>}) and \code{<AO-width>}
+(\code{<AO>}). In sections~\ref{option:distance} and \ref{option:AO-width} these
+lengths and how they can be changed are discussed.
+\begin{center}
+\begin{MOdiagram}[
+  AO-width=22pt,
+  labels-fs=\ttfamily\scriptsize,
+  labels-style={text width=40pt,align=center,yshift=11pt}]
+ \atom{left}{
+   1s=0,
+   2s=2,
+   2p=5.5,
+   label={
+     1sleft={1cm},
+     2sleft={1cm},
+     2pxleft={1cm - 4*<AO>},
+     2pyleft={1cm - 2*<AO>},
+     2pzleft={1cm}
+   }}
+ \atom{right}{
+   1s=0,
+   2s=2,
+   2p=5.5,
+   label={
+     1sright={1cm + <dist>},
+     2sright={1cm + <dist>},
+     2pxright={1cm+ <dist>},
+     2pyright={1cm + <dist> + 2*<AO>},
+     2pzright={1cm + <dist> + 4*<AO>}
+   }}
+ \molecule{
+   1sMO=.5,
+   2sMO=.5,
+   2pMO={2,.75},
+   label={
+     1sigma={.5*<dist> + 1cm},
+     1sigma*={.5*<dist> + 1cm},
+     2sigma={.5*<dist> + 1cm},
+     2sigma*={.5*<dist> + 1cm},
+     2psigma={.5*<dist> + 1cm},
+     2psigma*={.5*<dist> + 1cm},
+     2piy={.5*<dist> + 1cm - <AO>},
+     2piy*={.5*<dist> + 1cm - <AO>},
+     2piz={.5*<dist> + 1cm + <AO>},
+     2piz*={.5*<dist> + 1cm + <AO>}
+   }
+ }
+\end{MOdiagram}
+\end{center}
+
+\subsection{Default Values}
+If you leave the arguments (or better: values) for the specification of the
+\ac{AO} or \ac{MO} empty or omit them, default values are used. The table below
+shows you, which ones.
+\begin{center}\small
+\begin{tabular}{l>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l}
+ \toprule &
+  \normalfont\bfseries\ac{AO}/\ac{MO} &
+  \normalfont\bfseries omitted &
+  \normalfont\bfseries empty \\
+ \midrule
+  syntax: &      & 1s                                       & 1s= \\
+ \midrule
+          & 1s   & \{0;pair\}                               & \{0;\} \\
+          & 2s   & \{2;pair\}                               & \{2;\} \\
+          & 2p   & \{5;pair,pair,pair\}                     & \{5;,{},\} \\
+ \midrule
+          & 1sMO & \{.5;pair,pair\}                         & \{.5;,\} \\
+          & 2sMO & \{.5;pair,pair\}                         & \{.5;,\} \\
+          & 2pMO & \{1.5,.5;pair,pair,pair,pair,pair,pair\} & \{1.5,.5;{},{},{},{},{},\} \\
+ \bottomrule
+\end{tabular}
+\end{center}
+This is similar for the \cmd{AO} command (page~\pageref{ssec:AO_MO_irgendwo});
+it needs a value for \code{<energy>}, though.
+\begin{center}\small
+\begin{tabular}{>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l}
+ \toprule\bfseries
+  <type> & \bfseries <el-spec> \\
+ \midrule
+  s      & pair \\
+  p      & pair,pair,pair \\
+ \bottomrule
+\end{tabular}
+\end{center}
+
+Compare these examples:
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 1s={0;pair} }
+  \atom{right}{ 1s }
+ \end{MOdiagram}
+
+ \hrulefill
+ 
+ \begin{MOdiagram}
+  \atom{left}{ 1s=1 }
+  \atom{right}{ 1s= }
+ \end{MOdiagram}
+\end{beispiel}
+
+\section{Customization}
+Th options of the section~\ref{ssec:umgebungs_optionen} can be set global as
+package option, \ie with \lstinline+\usepackage[<key = val>]{modiagram}+, or via
+the setup command \cmd{MOsetup}{<key = val>}.
+
+\subsection{Environment Options}\label{ssec:umgebungs_optionen}
+There are some options with which the layout of the \ac{MO} diagrams can be changed:
+\begin{beschreibung}
+ \option{style}{<type>} change the style of the orbitals and the connecting lines,
+   section~\ref{option:style}.
+ \option{distance}{<dim>} distance betwen left and right atom,
+   section~\ref{option:distance}.
+ \option{AO-width}{<dim>} change the width of orbitals,
+   section~\ref{option:AO-width}.
+ \option{el-sep}{<num>} distance between the electron pair arrows,
+   section~\ref{option:electrons}.
+ \option{up-el-pos}{<num>} position of the spin-up arrow,
+   section~\ref{option:electrons}.
+ \option{down-el-pos}{<num>} position of the spin-down arrow,
+   section~\ref{option:electrons}.
+ \option{lines}{<tikz>} change the \TikZ style of the connecting lines,
+   section~\ref{option:lines}.
+ \option{names}{<bool>} add captions to the atoms and the molecule,
+   section~\ref{option:names}.
+ \option{names-style}{<tikz>} change the \TikZ style of the captions,
+   section~\ref{option:names_style}.
+ \option{names-style-add}{<tikz>} change the \TikZ style of the captions,
+   section~\ref{option:names_style}.
+ \option{labels}{<bool>} add default labels to the orbitals,
+   section~\ref{option:labels}.
+ \option{labels-fs}{<cs>} change the font size of the labels,
+   section~\ref{option:labels-fs}.
+ \option{labels-style}{<tikz>} change the \TikZ style of the labels,
+   section~\ref{option:labels-style}.
+\end{beschreibung}
+They all are discussed in the following sections. If they're used as options for the environment, they'r set locally and only change that environment.
+\begin{beispiel}[code only]
+ \begin{MOdiagram}[<key = value>]
+  ...
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{style}}\label{option:style}
+There are five different styles which can be chosen.
+\begin{itemize}
+ \item\key{style}{plain} \AOinline[style=plain]{pair} (default)
+ \item\key{style}{square} \AOinline[style=square]{pair}
+ \item\key{style}{circle} \AOinline[style=circle]{pair}
+ \item\key{style}{round} \AOinline[style=round]{pair}
+ \item\key{style}{fancy} \AOinline[style=fancy]{pair}
+\end{itemize}
+
+Let's take the \ac{MO} diagram of \ch{H2} to illustrate the different styles:
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[style=plain]% default
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[style=square]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[style=circle]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[style=round]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[style=fancy]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{distance}}\label{option:distance}
+Depending on labels and captions the \SI{4}{\centi\metre} by which the right and
+left atom are separated can be too small. With \key{distance}{<dim>} the length
+can be adjusted. This will change the position of the right atom to \code{1cm + <dim>}
+and the position of the molecule is changed to \code{0.5*(1cm + <dim>)}, also see
+page~\pageref{xshift} and section~\ref{orbital-positionen}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[distance=6cm]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{AO-width}}\label{option:AO-width}
+The length \key{AO-width} sets the length of the horizontal line in a orbital
+displayed with the \code{plain} style. It's default value is \SI{10}{pt}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[AO-width=15pt]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[style=fancy,AO-width=15pt]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+By changing the value of \key{AO-width} the positions of the p and the \textpi\
+orbitals also change, see section~\ref{orbital-positionen}.
+
+\subsubsection{Optionen \key{el-sep}, \key{up-el-pos} und \key{down-el-pos}}\label{option:electrons}
+These three options change the horizontal positions of the arrows representing
+the electrons in an \ac{AO}/\ac{MO}. The option \key{el-sep}{<num>} needs a value
+between \code{0} and \code{1}. \code{0} means \emph{no} distance between the arrows
+and \code{1} \emph{full} distance (with respect to the length \key{AO-width}, see
+section~\ref{option:AO-width}).
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[el-sep=.2]% default
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[el-sep=0]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[el-sep=1]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+The options \key{up-el-pos}{<num>} and \key{down-el-pos}{<num>} can be used
+alternatively to place the spin-up and spin-down electron, respectively. Again
+they need values between \code{0} and \code{1}. This time \code{0} means \emph{on
+the left} and \code{1} means \emph{on the right}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[up-el-pos=.4,down-el-pos=.6]% default
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[up-el-pos=.333,down-el-pos=.667]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[up-el-pos=.7,down-el-pos=.3]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{lines}}\label{option:lines}
+The option \key{lines} can be used to modify the \TikZ style of the connecting
+lines:
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[lines={gray,thin}]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{names}}\label{option:names}
+If you use the option \key{names} the atoms and the molecule get captions provided
+you have used the optional \code{<name>} argument of \cmd{atom} and/or \cmd{molecule}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[names]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Optionens \key{names-style} and \key{names-style-add}}\label{option:names_style}
+These options enable to customize the style of the captions of the atoms and of
+the molecule. By default this setting is used: \key{names-style}{\{anchor=base\}}%
+\footnote{Please see ``\TikZ and PGF -- Manual for Version 2.10'' p.\,183 section
+16.4.4 (pgfmanual.pdf) for the meaning}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[names,names-style={draw=blue}]
+  \atom[p]{left} { 1s = {;up} }
+  \atom[b]{right}{ 1s = {;up} }
+  \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+With this the default setting is overwritten. As you can see it destroys the
+vertical alignment of the nodes. In order to avoid that you can for example
+specify \code{text height} and \code{text depth} yourself \ldots
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}]
+  \atom[p]{left} { 1s = {;up} }
+  \atom[b]{right}{ 1s = {;up} }
+  \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\ldots, add the \code{anchor} again \ldots
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[names,names-style={anchor=base, draw=blue}]
+  \atom[p]{left} { 1s = {;up} }
+  \atom[b]{right}{ 1s = {;up} }
+  \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\ldots\ or use the option \key{names-style-add}. It doesn't overwrite the
+current setting but appends the new declaration:
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[names,names-style-add={draw=blue}]
+  \atom[p]{left} { 1s = {;up} }
+  \atom[b]{right}{ 1s = {;up} }
+  \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ % use package `chemmacros'
+ \MOsetup{names,names-style={text height=2.5ex,text depth=.5ex,draw=blue!80,rounded corners}}
+ \begin{MOdiagram}
+  \atom[p]{left} { 1s = {;up} }
+  \atom[b]{right}{ 1s = {;up} }
+  \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+ \begin{MOdiagram}[names-style-add={fill=blue!20}]
+  \atom[p]{left} { 1s = {;up} }
+  \atom[b]{right}{ 1s = {;up} }
+  \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{labels}}\label{option:labels}
+If you use the option \key{labels} predefined labels are written below the
+orbitals. These labels can be changed, see section~\ref{sec:key:label}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[labels]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{labels-fs}}\label{option:labels-fs}
+Labels are set with the font size \cmd{small}. If you want to change that you
+can use the option \key{labels-fs}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[labels,labels-fs=\footnotesize]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+This also allows you to change the font style or font shape of the labels.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[labels,labels-fs=\sffamily\footnotesize]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{labels-style}}\label{option:labels-style}
+The option \key{labels-style} changes the \TikZ style of the nodes within which
+the labels are written.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[labels,labels-style={blue,yshift=4pt}]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsection{\cmd{atom} and \cmd{molecule} Specific Customizations}
+\subsubsection{The \key{label} Key}\label{sec:key:label}
+If you don't want to use the predefined labels, change single labels or use only
+one or two labels, you can use the key \key{label}. This key is used in the
+\cmd{atom} and  \cmd{molecule} commands in the \code{<AO-spec>} or
+\code{<MO-spec>} argument, respectively. The key awaits a comma separated
+key/value list. The names mentioned in section~\ref{Namensgebung} are used as
+keys to specify the \ac{AO} that you want to label.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[labels-fs=\footnotesize]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{
+    1sMO  = {.75;pair},
+    label = { 1sigma = {bonding MO} }
+  }
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ \begin{MOdiagram}[style=square,distance=6cm]
+  \atom{left} { 1s = {;up} }
+  \atom{right}{ 1s = {;up} }
+  \molecule{
+    1sMO  = {.75;pair} ,
+    label = {
+      1sigma  = \textsigma,
+      1sigma* = \textsigma$^*$
+    }
+  }
+  \node[right] at (1sigma.-45) {bonding};
+  \node[right] at (1sigma*.45) {anti-bonding};
+ \end{MOdiagram}
+\end{beispiel}
+
+If the key is used together with the \key{labels} option (page~\pageref{option:labels})
+ single labels are overwritten:
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[labels]
+  \atom[H]{left} { 1s = {;up} }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{
+    1sMO  = {.75;pair},
+    label = { 1sigma = \textcolor{red}{??} }
+  }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{The \key{color} Key}\label{sec:key:color}
+Analogous to the \key{label} key the \key{color} key can be used to display
+coloured electrons:
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}[labels-fs=\footnotesize]
+  \atom[H]{left}{
+    1s, color = { 1sleft = blue }
+  }
+  \atom[H]{right}{
+    1s, color = { 1sright = red }
+  }
+  \molecule[\ch{H2}]{
+    1sMO,
+    label = { 1sigma = {bonding MO} },
+    color = { 1sigma = green, 1sigma* = cyan }
+  }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{The \key{up-el-pos} and \key{down-el-pos} keys}\label{sec:key:electrons}
+The keys \key{up-el-pos} and \key{down-el-pos} allow it to shift the arrows
+representing the electrons in a single \ac{AO} or \ac{MO} individually. You need
+to use values between \code{0} and \code{1}, also see section~\ref{option:electrons}.
+\begin{beispiel}
+ % use package `chemmacros'
+ \begin{MOdiagram}
+  \atom[H]{left}{
+    1s        = {;up},
+    up-el-pos = { 1sleft=.5 }
+  }
+  \atom[H]{right}{ 1s = {;up} }
+  \molecule[\ch{H2}]{
+    1sMO        = {.75;pair} ,
+    up-el-pos   = { 1sigma=.15 } ,
+    down-el-pos = { 1sigma=.85 }
+  }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsection{\cmd{AO} Specific Customizations}\label{ssec:AO_anpassen}
+These keys enable to customize orbitals created with \cmd{AO}.
+
+\subsubsection{The \key{label} Key}\label{key:AO_label}
+The key \key{label[x/y/z]} allows you to put a label to the \ac{AO}/\ac{MO}. If
+you use the type \code{p} you can specify the orbital you want to label in square
+brackets:
+\begin{beispiel}
+ \begin{MOdiagram}[style=square]
+  \AO{s}[label={s orbital}]{0}
+  \AO{p}[label[y]=py,label[z]=pz]{1.5}
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{The \key{color} Key}\label{key:AO_color}
+Analogous to the \key{label} key there is the key \key{color[x/y/z]} which enables
+you to choose a color for the electrons. If you use the type \code{p} you can
+specify the orbital in square brackets:
+\begin{beispiel}
+ \begin{MOdiagram}[style=square]
+  \AO{s}[color=red]{0}
+  \AO{p}[color[y]=green,color[z]=cyan]{1.5}
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{The \key{up-el-pos} and \key{down-el-pos} Keys}\label{key:AO_electrons}
+Then there are the keys \key{up-el-pos[x/y/z]} and \key{down-el-pos[x/y/z]} with
+which the electrons can be shifted horizontally. You can use values between \code{0}
+and \code{1}, also see section~\ref{option:electrons}. If you use the type \code{p}
+you can specify the orbital in square brackets:
+\begin{beispiel}
+ \begin{MOdiagram}[style=square]
+  \AO{s}[up-el-pos=.15]{0}
+  \AO{p}[up-el-pos[y]=.15,down-el-pos[z]=.15]{1.5}
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsection{Energy Axis}
+Last but not least one might want to add an energy axis to the diagram. For this
+there is the command \cmd{EnergyAxis}.
+\begin{beschreibung}
+ \Befehl{EnergyAxis}[<key = val>] \\
+ \oa{<key = val>} key/value pairs to modify the axis.
+\end{beschreibung}
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 1s = {;up} }
+  \atom{right}{ 1s = {;up} }
+  \molecule{ 1sMO = {.75;pair} }
+  \EnergyAxis
+ \end{MOdiagram}
+\end{beispiel}
+For the time being there are two keys to modify the axis.
+\begin{beschreibung}
+  \option{title}{<title>} axis label (default: \code{energy}).
+  \option{head}{<tikz-arrow-head>} arrow head; you can use the arrow heads
+    specified in the \TikZ library \paket{arrows} (pgfmanual v2.10 pages 256ff.)
+    (default: \code{>}).
+\end{beschreibung}
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 1s = {;up} }
+  \atom{right}{ 1s = {;up} }
+  \molecule{ 1sMO = {.75;pair} }
+  \EnergyAxis[title]
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ \begin{MOdiagram}
+  \atom{left} { 1s = {;up} }
+  \atom{right}{ 1s = {;up} }
+  \molecule{ 1sMO = {.75;pair} }
+  \EnergyAxis[title=E,head=stealth]
+ \end{MOdiagram}
+\end{beispiel}
+
+\section{Examples}
+The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
+\begin{beispiel}
+ % use packages `chemmacros' and `chemfig' 
+ \begin{MOdiagram}[names]
+  \atom[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}}
+  \atom[Xe]{right}{1s=1.25;pair}
+  \molecule[\ch{XeF2}]{1sMO={1/.25;pair}}
+  \AO(1cm){s}{0;up}
+  \AO(3cm){s}{0;pair}
+  \connect{ AO1 & AO2 }
+  \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
+  \node[above] at (AO2.90) {\footnotesize non-bonding};
+  \node[above] at (1sigma*.90) {\footnotesize anti-bonding};
+ \end{MOdiagram}
+\end{beispiel}
+
+\begin{beispiel}[code and float]
+ % use packages `chemmacros' (and `textgreek' loaded by `modiagram')
+ \begin{figure}
+  \centering
+  \begin{MOdiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize]
+   \atom[\ch{O_a}]{left}{
+     1s, 2s, 2p = {;pair,up,up}
+   }
+   \atom[\ch{O_b}]{right}{
+     1s, 2s, 2p = {;pair,up,up}
+   }
+   \molecule[\ch{O2}]{
+     1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up},
+     color = { 2piy*=red, 2piz*=red }
+   }
+   \EnergyAxis
+  \end{MOdiagram}
+  \caption{MO diagram of \ch{^3 "\textSigma-" O2}.}
+ \end{figure}
+\end{beispiel}
+
+\begin{beispiel}[code and float]
+ % use package `chemfig'
+ \begin{figure}
+  \centering\MOsetup{style = fancy, distance = 7cm, AO-width = 15pt, labels}
+  \begin{MOdiagram}
+   \atom[N]{left}{
+     2p = {0;up,up,up}
+   }
+   \atom[O]{right}{
+     2p = {2;pair,up,up}
+   }
+   \molecule[NO]{
+     2pMO = {1.8,.4;pair,pair,pair,up},
+     color = { 2piy*=red }
+   }
+   \EnergyAxis
+  \end{MOdiagram}
+  \caption{Part of the MO diagram of \protect\Lewis{4.,NO}.}
+ \end{figure}
+\end{beispiel}
+
+\appendix
+\printindex
+\end{document}
+\ No newline at end of file
diff --git a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
index 7a0834ff9d9..e3b73c16095 100644
--- a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
+++ b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
@@ -1,37 +1,40 @@
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% --------------------------------------------------------------------------- %
-% - MOdiagram - modiagram.sty                                               - %
-% - easy creation of molecular orbital diagrams                             - %
-% --------------------------------------------------------------------------- %
-% - Clemens Niederberger                                                    - %
-% - 2012/01/23                                                              - %
-% --------------------------------------------------------------------------- %
-% - http://www.mychemistry.eu/                                              - %
-% - contact@mychemistry.eu                                                  - %
-% --------------------------------------------------------------------------- %
-% - If you have any ideas, questions, suggestions or bugs to report, please - %
-% - feel free to contact me.                                                - %
-% --------------------------------------------------------------------------- %
-% - Copyright 2011-2012 Clemens Niederberger                                - %
-% -                                                                         - %
-% - This work may be distributed and/or modified under the                  - %
-% - conditions of the LaTeX Project Public License, either version 1.3      - %
-% - of this license or (at your option) any later version.                  - %
-% - The latest version of this license is in                                - %
-% -   http://www.latex-project.org/lppl.txt                                 - %
-% - and version 1.3 or later is part of all distributions of LaTeX          - %
-% - version 2005/12/01 or later.                                            - %
-% -                                                                         - %
-% - This work has the LPPL maintenance status `maintained'.                 - %
-% -                                                                         - %
-% - The Current Maintainer of this work is Clemens Niederberger.            - %
-% -                                                                         - %
-% - This work consists of the files modiagram.sty, modiagram_doc_de.tex,    - %
-% - modiagram_doc_de.tex, README                                            - %
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% --------------------------------------------------------------------------
+% the MODIAGRAM package
+%
+%   easy creation of molecular orbital diagrams
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% Web:    https://www.bitbucket.org/cgnieder/modiagram
+% E-Mail: contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011--2012 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+%   http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+%
+% This work consists of the files modiagram.sty, modiagram_en.tex,
+% README and the derived file modiagram_en.pdf.
+% --------------------------------------------------------------------------
 \RequirePackage{ expl3 , xparse , l3keys2e , tikz , textgreek }
 \usetikzlibrary{calc,arrows}
-\ProvidesExplPackage {modiagram} {2012/01/23} {0.2a} {easy creation of molecular orbital diagrams}
+\ProvidesExplPackage
+  {modiagram}
+  {2012/07/25}
+  {0.2b}
+  {easy creation of molecular orbital diagrams}
 
 % --------------------------------------------------------------------------- %
 % error messages
@@ -148,21 +151,26 @@
 
 % split energy levels for creating the MO; we need to detect wether the left
 % or the right AO is the lower or higher one, respectively
-\cs_if_free:NT \dim_compare:cNcTF { \cs_generate_variant:Nn \dim_compare:nNnTF { cNcTF } }
+\cs_generate_variant:Nn \dim_compare:nNnTF { cNc }
 
 \cs_new_nopar:Npn \MOdiagram_split_energy:NNN #1#2#3
   {
-    \dim_compare:cNcTF { l_MOdiagram_atom_left_#1_dim } < { l_MOdiagram_atom_right_#1_dim }
+    \dim_compare:cNcTF
+      { l_MOdiagram_atom_left_#1_dim } < { l_MOdiagram_atom_right_#1_dim }
       {
-        \dim_set_eq:Nc \l_MOdiagram_energy_gain_dim { l_MOdiagram_atom_left_#1_dim }
+        \dim_set_eq:Nc \l_MOdiagram_energy_gain_dim
+          { l_MOdiagram_atom_left_#1_dim }
         \dim_sub:Nn \l_MOdiagram_energy_gain_dim { #2 }
-        \dim_set_eq:Nc \l_MOdiagram_energy_loss_dim { l_MOdiagram_atom_right_#1_dim }
+        \dim_set_eq:Nc \l_MOdiagram_energy_loss_dim
+          { l_MOdiagram_atom_right_#1_dim }
         \dim_add:Nn \l_MOdiagram_energy_loss_dim { #3 }
       }
       {
-        \dim_set_eq:Nc \l_MOdiagram_energy_gain_dim { l_MOdiagram_atom_right_#1_dim }
+        \dim_set_eq:Nc \l_MOdiagram_energy_gain_dim
+          { l_MOdiagram_atom_right_#1_dim }
         \dim_sub:Nn \l_MOdiagram_energy_gain_dim { #2 }
-        \dim_set_eq:Nc \l_MOdiagram_energy_loss_dim { l_MOdiagram_atom_left_#1_dim }
+        \dim_set_eq:Nc \l_MOdiagram_energy_loss_dim
+          { l_MOdiagram_atom_left_#1_dim }
         \dim_add:Nn \l_MOdiagram_energy_loss_dim { #3 }
       }
   }
@@ -171,11 +179,11 @@
 % position the spin-up/spin-down el:
 \cs_new_nopar:Npn \MOdiagram_AO_place_electron:nn #1#2
   {
-    \fp_set:Nn \l_tmpa_tl { #2 }
-    \fp_compare:nNnT { \l_tmpa_tl } < { 0 }
+    \fp_set:Nn \l_tmpa_fp { #2 }
+    \fp_compare:nNnT { \l_tmpa_fp } < { 0 }
       { \msg_error:nn { MOdiagram } { electron-placement } }
-    \fp_abs:N \l_tmpa_tl
-    \fp_compare:nNnT { \l_tmpa_tl } > { 1 }
+    \fp_abs:N \l_tmpa_fp
+    \fp_compare:nNnT { \l_tmpa_fp } > { 1 }
       { \msg_error:nn { MOdiagram } { electron-placement } }
     \bool_if:nTF { #1 }
       { \tl_set:Nn \l_MOdiagram_AO_down_electron_tl { #2 } }
@@ -185,23 +193,19 @@
 
 \cs_new_nopar:Npn \MOdiagram_AO_place_electrons:n #1
   {
-    \fp_set:Nn \l_tmpa_tl { 1 }
-    \fp_sub:Nn \l_tmpa_tl { #1 }
-    \fp_mul:Nn \l_tmpa_tl { .5 }
-    \MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l_tmpa_tl }
-    \fp_set:Nn \l_tmpa_tl { 1 }
-    \fp_add:Nn \l_tmpa_tl { #1 }
-    \fp_mul:Nn \l_tmpa_tl { .5 }
-    \MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l_tmpa_tl }
+    \fp_set:Nn \l_tmpa_fp { .5 * ( 1 - #1 ) }
+    \MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l_tmpa_fp }
+    \fp_set:Nn \l_tmpa_fp { .5 * ( 1 + #1 ) }
+    \MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l_tmpa_fp }
   }
 
 % place the right atom
 \cs_new_nopar:Npn \MOdiagram_molecule_position:n #1
   {
-    \fp_set_from_dim:Nn \l_tmpa_tl { #1 }
-    \fp_mul:Nn \l_tmpa_tl { .5 }
+    \fp_set_from_dim:Nn \l_tmpa_fp { #1 }
+    \fp_mul:Nn \l_tmpa_fp { .5 }
     \dim_set:Nn \l_MOdiagram_molecule_position_dim
-      { \fp_to_dim:N \l_tmpa_tl + \l_MOdiagram_left_atom_position_dim }
+      { \fp_to_dim:N \l_tmpa_fp + \l_MOdiagram_left_atom_position_dim }
   }
 \cs_generate_variant:Nn \MOdiagram_molecule_position:n { f }
 
@@ -265,7 +269,8 @@
     labels        .bool_set:N = \l_MOdiagram_AO_labels_bool ,
     names         .bool_set:N = \l_MOdiagram_names_bool ,
     names-style   .tl_set:N   = \l_MOdiagram_names_style_tl ,
-    names-style-add .code:n   = { \tl_put_right:Nn \l_MOdiagram_names_style_tl { , #1 } } ,
+    names-style-add .code:n   =
+      { \tl_put_right:Nn \l_MOdiagram_names_style_tl { , #1 } } ,
     labels-fs     .tl_set:N   = \l_MOdiagram_orbital_label_fontsize_tl ,
     labels-style  .tl_set:N   = \l_MOdiagram_orbital_label_style_tl
   }
@@ -580,18 +585,18 @@
 % place the x, y, and z orbitals
 \cs_new_nopar:Npn \MOdiagram_p_orbitals_shift:nnn #1#2#3
   {
-    \fp_set_from_dim:Nn \l_tmpa_tl { \l_MOdiagram_AO_width_dim } 
+    \fp_set_from_dim:Nn \l_tmpa_fp { \l_MOdiagram_AO_width_dim } 
     {
-      \fp_mul:Nn \l_tmpa_tl { #1 }
-      \dim_gset:Nn \l_MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l_tmpa_tl }
+      \fp_mul:Nn \l_tmpa_fp { #1 }
+      \dim_gset:Nn \l_MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l_tmpa_fp }
     }
     {
-      \fp_mul:Nn \l_tmpa_tl { #2 }
-      \dim_gset:Nn \l_MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l_tmpa_tl }
+      \fp_mul:Nn \l_tmpa_fp { #2 }
+      \dim_gset:Nn \l_MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l_tmpa_fp }
     }
     {
-      \fp_mul:Nn \l_tmpa_tl { #3 }
-      \dim_gset:Nn \l_MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l_tmpa_tl }
+      \fp_mul:Nn \l_tmpa_fp { #3 }
+      \dim_gset:Nn \l_MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l_tmpa_fp }
     }
   }
author	Karl Berry <karl@freefriends.org>	2012-07-26 22:41:27 +0000
committer	Karl Berry <karl@freefriends.org>	2012-07-26 22:41:27 +0000
commit	189cdee7beb21ea6634aa3e2844ca3d27bb2e3e1 (patch)
tree	d20d9545fe52c30ac779e9ee20c0d0e4e7ac49cb
parent	8a2c1623b5a599a79f075c27ca4b5a70dc79cfc6 (diff)