modiagram (13may14)

git-svn-id: svn://tug.org/texlive/trunk@34010 c570f23f-e606-0410-a88d-b1316a301751

4 files changed, 1169 insertions, 1067 deletions

diff --git a/Master/texmf-dist/doc/latex/modiagram/README b/Master/texmf-dist/doc/latex/modiagram/README
index 76fa796cab2..e96eae3014c 100644
--- a/Master/texmf-dist/doc/latex/modiagram/README
+++ b/Master/texmf-dist/doc/latex/modiagram/README
@@ -1,5 +1,5 @@
 --------------------------------------------------------------------------
-the MODIAGRAM package 2013/04/28 v0.2c
+the MODIAGRAM package 2014/05/12 v0.2d
 
   easy creation of molecular orbital diagrams
 
@@ -27,4 +27,4 @@ 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.
---------------------------------------------------------------------------
\ 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
index 9557a20419e..8143f36f423 100644
--- a/Master/texmf-dist/doc/latex/modiagram/modiagram_en.pdf
+++ 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
index 3c0a7753e4e..96d5363de6e 100644
--- a/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
+++ b/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
@@ -13,7 +13,7 @@
 % If you have any ideas, questions, suggestions or bugs to report, please
 % feel free to contact me.
 % --------------------------------------------------------------------------
-% Copyright 2011--2012 Clemens Niederberger
+% Copyright 2011--2013 Clemens Niederberger
 %
 % This work may be distributed and/or modified under the
 % conditions of the LaTeX Project Public License, either version 1.3
@@ -30,56 +30,46 @@
 % 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
-%
-
-\PassOptionsToPackage{supstfm=libertinesups}{superiors}
-\documentclass[toc=index]{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
+\documentclass[load-preamble+]{cnltx-doc}
+\usepackage[utf8]{inputenc}
+\usepackage{modiagram}
+
+\setcnltx{
+  package = modiagram ,
+  authors = Clemens Niederberger ,
+  email   = contact@mychemistry.eu ,
+  url     = https://bitbucket.org/cgnieder/modiagram/ ,
+  add-cmds = {
+    AO,
+    atom,
+    connect,    
+    EnergyAxis,    
+    molecule,
+    MOsetup
+  } ,
+  add-envs = { MOdiagram } ,
+  add-silent-cmds = {
+    ch,
+    draw,
+    chlewis,
+    node,
+    textcolor,
+    chemsigma,
+    chemSigma
+  } ,
+  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}
   }
 }
 
-\addcmds{
-  AO,
-  atom,
-  ch,
-  connect,
-  draw,
-  EnergyAxis,
-  lewis,
-  Lewis,
-  molecule,
-  MOsetup,
-  node,
-  textcolor,
-  textsigma,
-  textSigma
-}
-
-\usepackage{libertinehologopatch}
-
-\cnpkgusecolorscheme{friendly}
-
-\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}
+\defbibheading{bibliography}{\addsec{References}}
 
 \usepackage{booktabs}
 
@@ -93,39 +83,12 @@
   long  = molecular orbital
 }
 
-\usepackage{chemmacros,chemfig}
-\chemsetup[chemformula]{font-family=fxl}
+\expandafter\def\csname libertine@figurestyle\endcsname{LF}
+\usepackage[libertine]{newtxmath}
+\expandafter\def\csname libertine@figurestyle\endcsname{OsF}
 
-\usepackage{filecontents}
-\begin{filecontents}{\jobname.ist}
- heading_prefix "{\\bfseries "
- heading_suffix "\\hfil}\\nopagebreak\n"
- headings_flag  1
- delim_0 "\\dotfill\\hyperpage{"
- delim_1 "\\dotfill\\hyperpage{"
- delim_2 "\\dotfill\\hyperpage{"
- delim_r "}\\textendash\\hyperpage{"
- delim_t "}"
- suffix_2p "\\nohyperpage{\\,f.}"
- suffix_3p "\\nohyperpage{\\,ff.}"
-\end{filecontents}
-\usepackage{imakeidx}
-\indexsetup{othercode=\footnotesize}
-\makeindex[options={-s \jobname.ist},intoc,columns=3]
-
-\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}}
+\usepackage[greek=newtx]{chemmacros}
+\chemsetup[chemformula]{font-family=fxl}
 
 \NewDocumentCommand \AOinline { o m }
   {%
@@ -139,1065 +102,1177 @@
     \endgroup
   }
 
-\pdfstringdefDisableCommands{%
-  \def\key#1{#1}%
-}
-
-\makeatletter
-\def\TikZ@name{Ti\textit{\textbf{k}}Z}
-\renewcommand\TikZ{\TikZ@name\index{TikZ@\TikZ@name}}
-\makeatother
+\newcommand*\TikZ{Ti\textit{k}Z}
 
 \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.''
+\license
 
-\modiagram needs and loads the packages \paket{expl3}, \paket{xparse},
-\paket{l3keys2e}, \paket{pgf} and \paket{textgreek}. Additionally the
-\TikZ libraries \paket*{calc} and \paket*{arrows} are loaded. Knowledge of
-\paket*{pgf} or \TikZ are helpful.
+\modiagram\ uses \bnd{l3kernel}~\cite{bnd:l3kernel} and
+\bnd{l3packages}~\cite{bnd:l3packages}. It also uses \TikZ~\cite{pkg:pgf} and
+the package \pkg*{chemgreek} from the \bnd{chemmacros}~\cite{bnd:chemmacros}
+bundle.  Additionally the \TikZ\ libraries \code{calc} and \code{arrows} are
+loaded.  Knowledge of \TikZ\ is 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}%
+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?
+\begin{cnltxquote}
+  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}
+  Otherwise, I think I'll have a go at it in \TikZ.
+\end{cnltxquote}
 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
+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. 
+\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}
+\subsection{The \cs*{atom} Command}
+\begin{commands}
+  \command{atom}[\oarg{name}\Marg{\meta{left}|\meta{right}}\marg{AO-spec}]
+    Place an \acs{AO} in the diagram. \meta{name} is caption of the atom,
+    \meta{left} and \meta{right} determine the placement in the diagram,
+    \meta{AO-spec} is the specification of the \ac{AO}.
+\end{commands}
+
 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}
+\begin{example}[side-by-side]
+  \begin{MOdiagram}
+    \atom{right}{
+      1s = {  0; pair} ,
+      2s = {  1; pair} ,
+      2p = {1.5; up, down }
+    }
+  \end{MOdiagram}
+\end{example}
 
-As you can see, the argument \ma{<AO-spec>} is essential to create the actual
+As you can see, the argument \meta{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}
+\begin{options}
+  \keychoice{1s}{\{\meta{rel-energy}; \meta{el-spec}\}}
+     Energy level and electron specifications for the 1s orbital.
+  \keychoice{2s}{\{\meta{rel-energy}; \meta{el-spec}\}}
+    Energy level and electron specifications for the 2s orbital.
+  \keychoice{2p}{\{\meta{rel-energy}; \meta{x el-spec}{,} \meta{y el-spec}{,}
+    \meta{z el-spec}\}}
+    Energy level and electron specifications for the 2p orbitals.
+\end{options}
+\meta{el-spec} can have the values \code{pair}, \code{up} and \code{down} or
+can be left empty. \meta{rel-energy} actually is the $y$ coordinate and shifts
+the \ac{AO} vertically by \meta{rel-energy} \si{\centi\metre}.
+
+The argument \meta{left}/\meta{right} is important, when p~orbitals are used.
+For instance compare the following example to the one before:
+\begin{example}[side-by-side]
+  \begin{MOdiagram}
+    \atom{left}{
+      1s = {  0; pair} ,
+      2s = {  1; pair} ,
+      2p = {1.5; up, down }
+    }
+  \end{MOdiagram}
+\end{example}
 
 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
+\begin{example}
+  \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{example}
+With the command \cs{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}
+\begin{example}[side-by-side]
+  Without argument: default height, full:\par
+  \begin{MOdiagram}
+    \atom{left}{1s, 2s, 2p}
+  \end{MOdiagram}
+\end{example}
+
+\begin{example}[side-by-side]
+  empty argument: default height, empty:\par
+  \begin{MOdiagram}
+    \atom{left}{1s=, 2s=, 2p=}
+  \end{MOdiagram}
+\end{example}
+
+\begin{example}[side-by-side]
+  using some values:\par
+  \begin{MOdiagram}
+    \atom{left}{1s, 2s=1, 2p={;,up} }
+  \end{MOdiagram}
+\end{example}
+
+\subsection{The \cs*{molecule} Command}\label{ssec:molecule}
+\begin{commands}
+  \command{molecule}[\oarg{name}\marg{MO-spec}]
+    Place a \acs{MO} in the diagram. \meta{name} is caption of the molecule,
+    \meta{MO-spec} is the specification of the \ac{MO}.
+\end{commands}
+
 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}
+\begin{example}[side-by-side]
+  \begin{MOdiagram}
+    \atom{left} { 1s = {  0; up } }
+    \atom{right}{ 1s = {  0; up } }
+    \molecule { 1sMO = {.75; pair } }
+  \end{MOdiagram}
+\end{example}
+The command \cs{molecule} connects the \acp{AO} with the bonding and
+anti-bondung \acp{MO}.  \cs{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 \meta{MO-spec} accepts a comma separated list of key/value pairs:
+\begin{options}
+  \keychoice{1sMO}{\{\meta{energy gain}/\meta{energy loss}; \meta{s
+      el-spec}{,} \meta{s* el-spec}\}}
+    connects the \acp{AO} specified by \option{1s}.
+  \keychoice{2sMO}{\{\meta{energy gain}/\meta{energy loss}; \meta{s
+      el-spec}{,} \meta{s* el-spec}\}}
+    connects the \acp{AO} specified by \option{2s}
+  \keychoice{2pMO}{\{\meta{s energy gain}/\meta{s energy loss}{,} \meta{p
+      energy gain}/\meta{p energy loss}; \meta{s el-spec}{,} \meta{py
+      el-spec}{,} \meta{pz el- spec}{,} \meta{py* el-spec}{,} \meta{pz*
+      el-spec}{,} \meta{s* el-spec}\}}
+    connects the \acp{AO} specified by \option{2p}.
+\end{options}
+
 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
+\begin{sourcecode}
+  \begin{MOdiagram} 
+    \atom{left} { 1s = 0 }
+    \atom{right}{ 1s = 0 }
+    \molecule { 2sMO = .75 }
+  \end{MOdiagram}
+\end{sourcecode}
+The value used in \meta{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}
+\begin{example}[side-by-side]
+  same level:\par
+  \begin{MOdiagram}
+    \atom{left} { 1s = {  0; up } }
+    \atom{right}{ 1s = {  0; up } }
+    \molecule { 1sMO = {.75; pair } }
+  \end{MOdiagram}
+
+  different levels:\par
+  \begin{MOdiagram}
+    \atom{left} { 1s = {  0; up } }
+    \atom{right}{ 1s = {  1; up } }
+    \molecule { 1sMO = {.25; pair } }
+  \end{MOdiagram}
+\end{example}
+
+If you specify \meta{energy loss} you can create non-symmetrical splittings.
+Then, the first value (\meta{energy gain}) is used for the bonding \ac{MO} and
+the second value (\meta{energy loss}) is used for the anti-bonding \ac{MO}.
+\begin{example}[side-by-side]
+  \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{example}
 
 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}
+\option{2pMO}: the splitting of the \chemsigma\ orbitals and the splitting of
+the \chempi\ orbitals.
+\begin{example}
+  \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{example}
+
+The complete \ac{MO} diagram for triplett dioxygen now could look something
+like that:
+\begin{example}
+  \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{example}
 
 \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:
+Since one wants to be able to put labels to the orbitals and since they are
+nodes in a \env*{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}
+  \begin{MOdiagram}[
+    distance = 6cm,
+    AO-width = 20pt,
+    labels-fs = \ttfamily\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}
+\begin{example}[side-by-side]
+  \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{example}
+
+\begin{example}
+  \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{example}
 
 \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:
+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}
+  \begin{MOdiagram}[names]
+    \atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{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
+\begin{commands}
+ \command{AO}[\oarg{name}\darg{xshift}\marg{type}\oarg{options}\Marg{\meta{energy};
+   \meta{el-spec}}]
+   Place an \acs{AO} in the diagram. \meta{<name>} (optional) is the name of
+   the node; if not specified, \code{AO\#} is used where \code{\#} is a
+   consecutive number.  \meta{xshift} is the vertical position of the orbital(s),
+   a \TeX\ dimension.  \meta{type} can be \code{s} or \code{p}.
+   \meta{options} is a list of key/value pairs with which the \ac{AO} can be
+   customized, see section~\ref{ssec:AO_anpassen}.  \meta{AO-spec} is the
+   specification of the \ac{AO}.
+\end{commands}
+
+Depending on the \meta{type} one s or three p orbitals are drawn.
+\begin{example}[side-by-side]
+  \begin{MOdiagram}
+    \AO{s}{0;}
+    \AO(-20pt){p}{1;pair,up,down}
+  \end{MOdiagram}
+\end{example}
+
+If one wants to place such an \ac{AO} at the position of an atom, one has to
+know their \meta{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}
+  \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}
+
+\begin{example}[side-by-side]
+  \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{example}
+
 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}
+\begin{example}
+  \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(1cm)     {s}{ .5}
+    \AO(5cm+20pt){s}{  1;up}
+    \AO(5cm+40pt){s}{1.5;down}
+  \end{MOdiagram}
+\end{example}
+
+The \acp{AO} created with \cs{AO} also can be connected.  For this you can use
+the \TikZ\ command \cs*{draw}, of course.  You can use the predefined node
+names\ldots
+\begin{example}
+  \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{example}
 \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}
+\begin{example}
+  \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{example}
 
 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}
+\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{example}
+  \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{example}
+
+However, if you want the lines to be drawn in the same style as the ones
+created by \cs{molecule}\footnote{which can be customized, see
+  page~\pageref{option:lines}}, you should use the command \cs{connect}.
+\begin{commands}
+  \command{connect}[\marg{AO-connect}]
+    Connects the specified \acp{AO}.  \meta{AO-connect} is comma separated
+    list of node name pairs connected with \code{\&}.
+\end{commands}
 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}
+\begin{example}[side-by-side]
+  \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{example}
+
+Some things still need to be said: \cs{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{example}
+  \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{example}
 
 \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
+depending on the values of \meta{distance} (\meta{dist}) and \meta{AO-width}
+(\meta{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>}
+  \begin{MOdiagram}[
+    AO-width = 22pt ,
+    labels-fs = \ttfamily\tiny ,
+    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*\meta{AO}} ,
+       2pyleft = {1cm - 2*\meta{AO}} ,
+       2pzleft = {1cm}
+     }}
+   \atom{right}{
+     1s = 0 ,
+     2s = 2 ,
+     2p = 5.5 ,
+     label = {
+       1sright  = {1cm + \meta{dist}} ,
+       2sright  = {1cm + \meta{dist}} ,
+       2pxright = {1cm+ \meta{dist}} ,
+       2pyright = {1cm + \meta{dist} + 2*\meta{AO}} ,
+       2pzright = {1cm + \meta{dist} + 4*\meta{AO}}
+     }}
+   \molecule{
+     1sMO = .5 ,
+     2sMO = .5 ,
+     2pMO = {2,.75} ,
+     label = {
+       1sigma   = {.5*\meta{dist} + 1cm} ,
+       1sigma*  = {.5*\meta{dist} + 1cm} ,
+       2sigma   = {.5*\meta{dist} + 1cm} ,
+       2sigma*  = {.5*\meta{dist} + 1cm} ,
+       2psigma  = {.5*\meta{dist} + 1cm} ,
+       2psigma* = {.5*\meta{dist} + 1cm} ,
+       2piy     = {.5*\meta{dist} + 1cm - \meta{AO}} ,
+       2piy*    = {.5*\meta{dist} + 1cm - \meta{AO}} ,
+       2piz     = {.5*\meta{dist} + 1cm + \meta{AO}} ,
+       2piz*    = {.5*\meta{dist} + 1cm + \meta{AO}}
+     }
    }
- }
-\end{MOdiagram}
+  \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}
+\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}
+
+This is similar for the \cs{AO} command (page~\pageref{ssec:AO_MO_irgendwo});
+it needs a value for \meta{energy}, though.
+
+\begin{center}
+  \small
+  \begin{tabular}{>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l}
+    \toprule
+      \bfseries\meta{type} & \bfseries \meta{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}
+\begin{example}[side-by-side]
+  \begin{MOdiagram}
+    \atom{left} { 1s={0;pair} }
+    \atom{right}{ 1s }
+  \end{MOdiagram}
 
- \hrulefill
+  \hrulefill
  
- \begin{MOdiagram}
-  \atom{left}{ 1s=1 }
-  \atom{right}{ 1s= }
- \end{MOdiagram}
-\end{beispiel}
+  \begin{MOdiagram}
+    \atom{left}{ 1s=1 }
+    \atom{right}{ 1s= }
+  \end{MOdiagram}
+\end{example}
 
 \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>}.
+The options of the section~\ref{ssec:umgebungs_optionen} can be set global as
+package option, \ie, with \cs*{usepackage}\oarg{options}\Marg{modiagram}, or
+via the setup command \cs{MOsetup}\marg{options}.
 
 \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 some options with which the layout of the \ac{MO} diagrams can be
+changed:
+\begin{options}
+  \keyval{style}{type}
+    change the style of the orbitals and the connecting lines,
+    section~\ref{option:style}.
+  \keyval{distance}{dim}
+    distance betwen left and right atom,
+    section~\ref{option:distance}.
+  \keyval{AO-width}{dim}
+    change the width of orbitals,
+    section~\ref{option:AO-width}.
+  \keyval{el-sep}{num}
+    distance between the electron pair arrows,
+    section~\ref{option:electrons}.
+  \keyval{up-el-pos}{num}
+    position of the spin-up arrow,
+    section~\ref{option:electrons}.
+  \keyval{down-el-pos}{num}
+    position of the spin-down arrow,
+    section~\ref{option:electrons}.
+  \keyval{lines}{tikz}
+    change the \TikZ\ style of the connecting lines,
+    section~\ref{option:lines}.
+  \keybool{names}
+    add captions to the atoms and the molecule,
+    section~\ref{option:names}.
+  \keyval{names-style}{tikz}
+    change the \TikZ\ style of the captions,
+    section~\ref{option:names_style}.
+  \keyval{names-style-add}{tikz}
+    change the \TikZ\ style of the captions,
+    section~\ref{option:names_style}.
+  \keybool{labels}
+    add default labels to the orbitals,
+    section~\ref{option:labels}.
+  \keyval{labels-fs}{cs}
+    change the font size of the labels,
+    section~\ref{option:labels-fs}.
+  \keyval{labels-style}{tikz}
+    change the \TikZ\ style of the labels,
+    section~\ref{option:labels-style}.
+\end{options}
+They all are discussed in the following sections.  If they're used as options
+for the environment, they're set locally and only change that environment.
+\begin{sourcecode}
+  \begin{MOdiagram}[options]
+    ...
+  \end{MOdiagram}
+\end{sourcecode}
+
+\subsubsection{Option \option*{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}
+  \item\keyis{style}{plain} \AOinline[style=plain]{pair} (default)
+  \item\keyis{style}{square} \AOinline[style=square]{pair}
+  \item\keyis{style}{circle} \AOinline[style=circle]{pair}
+  \item\keyis{style}{round} \AOinline[style=round]{pair}
+  \item\keyis{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}
+\begin{example}[side-by-side]
+  % 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{example}
+
+\begin{example}[side-by-side]
+  % 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{example}
+
+\begin{example}[side-by-side]
+  % 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{example}
+
+\begin{example}[side-by-side]
+  % 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{example}
+
+\begin{example}[side-by-side]
+  % 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{example}
+
+\subsubsection{Option \option*{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 + \meta{dim}} and the position of the molecule is changed to
+\code{0.5*(1cm + \meta{dim})}, also see page~\pageref{xshift} and
+section~\ref{orbital-positionen}.
+\begin{example}[side-by-side]
+  % 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{example}
+
+\subsubsection{Option \option*{AO-width}}\label{option:AO-width}
+The length \option{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{example}[side-by-side]
+  % 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{example}
+
+\begin{example}[side-by-side]
+  % 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{example}
+By changing the value of \option{AO-width} the positions of the p and the
+\chempi\ orbitals also change, see section~\ref{orbital-positionen}.
+
+\subsubsection{Optionen \option*{el-sep}, \option*{up-el-pos} und
+  \option*{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 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
+\option{AO-width}, see section~\ref{option:AO-width}).
+
+\begin{example}[side-by-side]
+  % 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{example}
+
+\begin{example}[side-by-side]
+  % 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{example}
+
+\begin{example}[side-by-side]
+  % 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{example}
+
 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}
+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{example}
+  % 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{example}
+
+\begin{example}
+  % 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{example}
+
+\begin{example}
+  % 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{example}
+
+\subsubsection{Option \option*{lines}}\label{option:lines}
+The option \option{lines} can be used to modify the \TikZ\ style of the
+connecting lines:
+\begin{example}[side-by-side]
+  % 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{example}
+
+\subsubsection{Option \option*{names}}\label{option:names}
+If you use the option \option{names} the atoms and the molecule get captions
+provided you have used the optional \meta{name} argument of \cs{atom} and/or
+\cs{molecule}.
+\begin{example}[side-by-side]
+  % 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{example}
+
+\subsubsection{Options \option*{names-style} and \option*{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{example}[side-by-side]
+  % 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{example}
+
 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}
+\begin{example}
+  % 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{example}
+
 \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}
+\begin{example}
+  % 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{example}
+
 \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}
+\begin{example}
+  % 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{example}
+
+\begin{example}
+  % 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{example}
+
+\subsubsection{Option \option*{labels}}\label{option:labels}
+If you use the option \option{labels} predefined labels are written below the
+orbitals.  These labels can be changed, see section~\ref{sec:key:label}.
+\begin{example}[side-by-side]
+  % 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{example}
+
+\subsubsection{Option \option*{labels-fs}}\label{option:labels-fs}
+Labels are set with the font size \cs*{small}.  If you want to change that you
+can use the option \option{labels-fs}.
+\begin{example}
+  % 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{example}
+
 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
+\begin{example}
+  % 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{example}
+
+\subsubsection{Option \option*{labels-style}}\label{option:labels-style}
+The option \option{labels-style} changes the \TikZ\ style of the nodes within
+which the labels are written.
+\begin{example}
+  % 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{example}
+
+\subsection{\cs*{atom} and \cs*{molecule} Specific Customizations}
+\subsubsection{The \option*{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 \option{label}.  This option is
+used in the \cs{atom} and \cs{molecule} commands in the \meta{AO-spec} or
+\meta{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$^*$
+\begin{example}[side-by-side]
+  % 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} }
     }
-  }
-  \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}
+  \end{MOdiagram}
+\end{example}
+
+\begin{example}[side-by-side]
+  \begin{MOdiagram}[style=square,distance=6cm]
+    \atom{left} { 1s = {;up} }
+    \atom{right}{ 1s = {;up} }
+    \molecule{
+      1sMO  = {.75;pair} ,
+      label = {
+        1sigma  = \chemsigma,
+        1sigma* = \chemsigma$^*$
+      }
+    }
+    \node[right] at (1sigma.-45) {bonding};
+    \node[right] at (1sigma*.45) {anti-bonding};
+  \end{MOdiagram}
+\end{example}
+
+If the option is used together with the \option{labels} option
+(page~\pageref{option:labels}) single labels are overwritten:
+\begin{example}[side-by-side]
+  % 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{example}
+
+\subsubsection{The \option*{color} Key}\label{sec:key:color}
+Analogous to the \option{label} key the \option{color} key can be used to
+display coloured electrons:
+\begin{example}[side-by-side]
+  % 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{example}
+
+\subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} keys}\label{sec:key:electrons}
+The options \option{up-el-pos} and \option{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{example}[side-by-side]
+  % 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{example}
+
+\subsection{\cs*{AO} Specific Customizations}\label{ssec:AO_anpassen}
+These keys enable to customize orbitals created with \cs{AO}.
+
+\subsubsection{The \option*{label} Key}\label{key:AO_label}
+The key \option{label}\Oarg{\meta{x}/\meta{y}/\meta{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{example}[side-by-side]
+  \begin{MOdiagram}[style=square]
+    \AO{s}[label={s orbital}]{0}
+    \AO{p}[label[y]=py,label[z]=pz]{1.5}
+  \end{MOdiagram}
+\end{example}
+
+\subsubsection{The \option*{color} Key}\label{key:AO_color}
+Analogous to the \option{label} key there is the key
+\option{color}\Oarg{\meta{x}/\meta{y}/\meta{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{example}[side-by-side]
+  \begin{MOdiagram}[style=square]
+    \AO{s}[color=red]{0}
+    \AO{p}[color[y]=green,color[z]=cyan]{1.5}
+  \end{MOdiagram}
+\end{example}
+
+\subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} Keys}\label{key:AO_electrons}
+Then there are the keys \option{up-el-pos}\Oarg{\meta{x}/\meta{y}/\meta{z}}
+and \option{down-el-pos}\Oarg{\meta{x}/\meta{y}/\meta{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{example}[side-by-side]
+  \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{example}
 
 \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}
+Last but not least one might want to add an energy axis to the diagram.  For
+this there is the command \cs{EnergyAxis}.
 
-\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
+\begin{commands}
+  \command{EnergyAxis}[\oarg{option}]
+    Adds an energy axis to the diagram.  \meta{options} are key/value pairs to
+    modify the axis.
+\end{commands}
+
+\begin{example}[side-by-side]
+  \begin{MOdiagram}
+    \atom{left} { 1s = {;up} }
+    \atom{right}{ 1s = {;up} }
+    \molecule{ 1sMO = {.75;pair} }
+    \EnergyAxis
+  \end{MOdiagram}
+\end{example}
+
+For the time being there are two options to modify the axis.
+\begin{options}
+  \keyval{title}{title}\Default{energy}
+    the axis label.  If used without value the default is used.
+  \keyval{head}{tikz arrow head}\Default{>}
+    the arrow head; you can use the arrow heads specified in the \TikZ\ library
+    \code{arrows} (pgfmanual v2.10 pages 256ff.)
+\end{options}
+
+\begin{example}[side-by-side]
+  \begin{MOdiagram}
+    \atom{left} { 1s = {;up} }
+    \atom{right}{ 1s = {;up} }
+    \molecule{ 1sMO = {.75;pair} }
+    \EnergyAxis[title]
   \end{MOdiagram}
-  \caption{MO diagram of \ch{^3 "\textSigma-" O2}.}
- \end{figure}
-\end{beispiel}
+\end{example}
 
-\begin{beispiel}[code and float]
- % use package `chemfig'
- \begin{figure}
-  \centering\MOsetup{style = fancy, distance = 7cm, AO-width = 15pt, labels}
+\begin{example}[side-by-side]
   \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
+    \atom{left} { 1s = {;up} }
+    \atom{right}{ 1s = {;up} }
+    \molecule{ 1sMO = {.75;pair} }
+    \EnergyAxis[title=E,head=stealth]
   \end{MOdiagram}
-  \caption{Part of the MO diagram of \protect\Lewis{4.,NO}.}
- \end{figure}
-\end{beispiel}
+\end{example}
 
-\appendix
-\printindex
-\end{document}
\ No newline at end of file
+\section{Examples}
+The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
+\begin{example}
+  % use package `chemmacros'
+  \begin{MOdiagram}[names]
+    \atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{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{example}
+
+\begin{example}[outside]
+  % use package `chemmacros'
+  \begin{figure}[p]
+    \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 "\chemSigma-" O2}.}
+  \end{figure}
+\end{example}
+
+\begin{example}[outside]
+  % use package `chemmacros'
+  \begin{figure}[p]
+    \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 \chlewis{180.}{NO}.}
+  \end{figure}
+\end{example}
+
+\clearpage
+
+\end{document}
diff --git a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
index 4712b6e7e81..c4cc34e7c7c 100644
--- a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
+++ b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
@@ -28,12 +28,12 @@
 % 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 }
+\RequirePackage{ expl3 , xparse , l3keys2e , tikz , chemgreek }
 \usetikzlibrary{calc,arrows}
 \ProvidesExplPackage
   {modiagram}
-  {2013/04/28}
-  {0.2c}
+  {2014/05/12}
+  {0.2d}
   {easy creation of molecular orbital diagrams}
 
 % --------------------------------------------------------------------------
@@ -203,11 +203,9 @@
 % position the spin-up/spin-down el:
 \cs_new_protected:Npn \__MOdiagram_AO_place_electron:nn #1#2
   {
-    \fp_set:Nn \l__MOdiagram_tmpa_fp { #2 }
-    \fp_compare:nNnT { \l__MOdiagram_tmpa_fp } < { 0 }
+    \fp_compare:nNnT { #2 } < { 0 }
       { \msg_error:nn { MOdiagram } { electron-placement } }
-    \fp_abs:N \l__MOdiagram_tmpa_fp
-    \fp_compare:nNnT { \l__MOdiagram_tmpa_fp } > { 1 }
+    \fp_compare:nNnT { abs( #2 ) } > { 1 }
       { \msg_error:nn { MOdiagram } { electron-placement } }
     \bool_if:nTF { #1 }
       { \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { #2 } }
@@ -1593,7 +1591,8 @@
     \IfNoValueTF { #1 }
       {
         \int_gincr:N \g__MOdiagram_AO_name_int
-        \tl_set:Nn \l__MOdiagram_AO_name_tl { AO \int_use:N \g__MOdiagram_AO_name_int }
+        \tl_set:Nn \l__MOdiagram_AO_name_tl
+          { AO \int_use:N \g__MOdiagram_AO_name_int }
       }
       { \tl_set:Nn \l__MOdiagram_AO_name_tl { #1 } }
     \IfNoValueF { #4 }
@@ -1616,12 +1615,20 @@
         \l__MOdiagram_AO_dim
       )
       {
-        \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_x_up_electron_bool }
+        \bool_if:nT
+          {
+            \l__MOdiagram_AO_up_electron_bool ||
+            \l__MOdiagram_AO_x_up_electron_bool
+          }
           {
             \__MOdiagram_AO_place_electron:nx { 0 }
               { \tl_use:N \l__MOdiagram_AO_x_up_electron_tl }
           }
-        \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_x_down_electron_bool }
+        \bool_if:nT
+          {
+            \l__MOdiagram_AO_down_electron_bool ||
+            \l__MOdiagram_AO_x_down_electron_bool
+          }
           {
             \__MOdiagram_AO_place_electron:nx { 1 }
               { \tl_use:N \l__MOdiagram_AO_x_down_electron_tl }
@@ -1645,12 +1652,20 @@
             \l__MOdiagram_AO_dim
           )
           {
-            \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_y_up_electron_bool }
+            \bool_if:nT
+              {
+                \l__MOdiagram_AO_up_electron_bool ||
+                \l__MOdiagram_AO_y_up_electron_bool
+              }
               {
                 \__MOdiagram_AO_place_electron:nx { 0 }
                   { \tl_use:N \l__MOdiagram_AO_y_up_electron_tl }
               }
-            \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_y_down_electron_bool }
+            \bool_if:nT
+              {
+                \l__MOdiagram_AO_down_electron_bool ||
+                \l__MOdiagram_AO_y_down_electron_bool
+              }
               {
                 \__MOdiagram_AO_place_electron:nx { 1 }
                   { \tl_use:N \l__MOdiagram_AO_y_down_electron_tl }
@@ -1659,6 +1674,7 @@
               { \tl_use:N \l__MOdiagram_AO_py_electron_tl }
               { \tl_use:N \l__MOdiagram_AO_y_electron_color_tl }
           } ;
+        % `o' expansion doesn't seem to make sense here:
         \__MOdiagram_AO_get_orbital_y_label:o { \tl_use:N \l__MOdiagram_AO_name_tl y }
         \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
           ( \tl_use:N \l__MOdiagram_AO_name_tl z )
@@ -1668,12 +1684,20 @@
             \l__MOdiagram_AO_dim
           )
           {
-            \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_z_up_electron_bool }
+            \bool_if:nT
+              {
+                \l__MOdiagram_AO_up_electron_bool ||
+                \l__MOdiagram_AO_z_up_electron_bool
+              }
               {
                 \__MOdiagram_AO_place_electron:nx { 0 }
                   { \tl_use:N \l__MOdiagram_AO_z_up_electron_tl }
               }
-            \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_z_down_electron_bool }
+            \bool_if:nT
+              {
+                \l__MOdiagram_AO_down_electron_bool ||
+                \l__MOdiagram_AO_z_down_electron_bool
+              }
               {
                 \__MOdiagram_AO_place_electron:nx { 1 }
                   { \tl_use:N \l__MOdiagram_AO_z_down_electron_tl }
@@ -1682,7 +1706,8 @@
               { \tl_use:N \l__MOdiagram_AO_pz_electron_tl }
               { \tl_use:N \l__MOdiagram_AO_z_electron_color_tl }
           } ;
-        \__MOdiagram_AO_get_orbital_z_label:o { \tl_use:N \l__MOdiagram_AO_name_tl z }
+        \__MOdiagram_AO_get_orbital_z_label:o
+          { \tl_use:N \l__MOdiagram_AO_name_tl z }
       }
     \group_end:
   }
@@ -1806,16 +1831,16 @@
         \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { 2p$@y$ }
         \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft }  { 2p$@z$ }
         \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { 2p$@z$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma }   { 1\textsigma$@s$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* }  { 1\textsigma$^*@s$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma }   { 2\textsigma$@s$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* }  { 2\textsigma$^*@s$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma }  { 2\textsigma$@x$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\textsigma$^*@x$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy }     { 2\textpi$@y$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* }    { 2\textpi$^*@y$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz }     { 2\textpi$@z$ }
-        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* }    { 2\textpi$^*@z$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma }   { 1\chemsigma$@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* }  { 1\chemsigma$^*@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma }   { 2\chemsigma$@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* }  { 2\chemsigma$^*@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma }  { 2\chemsigma$@x$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\chemsigma$^*@x$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy }     { 2\chempi$@y$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* }    { 2\chempi$^*@y$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz }     { 2\chempi$@z$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* }    { 2\chempi$^*@z$ }
       }
   }
 \char_set_catcode_letter:N \@
@@ -2051,7 +2076,8 @@
 \cs_generate_variant:Nn \__MOdiagram_tikzpicture:n { f }
 
 \tex_endinput:D
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+% --------------------------------------------------------------------------- %
 Version history
 2011/09/25 version 0.1  - first upload to CTAN
 2011/10/27 version 0.2  - \atom, \molecule, \AO, \EnergyAxis only defined within
@@ -2064,12 +2090,13 @@ Version history
                         - default node names for the arbitrary AOs
                         - horizontal shift of electrons possible
                         - customization of atom- and molecule names possible
-2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command                       
+2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command
+2014/05/12 version 0.2d - fix: adapt to deprecated expl3 command
+                        - change dependency from `textgreek' to `chemgreek'
 
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% TODO
+TODO
 - 3s, 3p , 3sMO , 3pMO , 4s , sp3
 - energy axis: ticks? at orbital heights?
 - electron configuration
 - localisation for the energy axis title using the translator package
-- Default-Einheit (bislang cm) ändern können?
\ No newline at end of file
+- Default-Einheit (bislang cm) ändern können?