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Add excitation type commands in tex

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Mickaël Véril 2019-12-12 15:19:13 +01:00
parent f6c05e7505
commit fa61ecfb51
3 changed files with 12 additions and 0 deletions
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4
docs/example-tbe.tex
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@ -24,6 +24,10 @@
\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} \newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
\newcommand{\PopleDZ}{6-31+G(d)} \newcommand{\PopleDZ}{6-31+G(d)}
% greek shortcut
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\begin{tabular}{llcccccc} \begin{tabular}{llcccccc}
& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\ & & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
& State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\ & State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\

4
docs/example.tex
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@ -24,6 +24,10 @@
\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} \newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
\newcommand{\PopleDZ}{6-31+G(d)} \newcommand{\PopleDZ}{6-31+G(d)}
% greek shortcut
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.9cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.9cm}|p{.6cm}p{1.1cm}p{.9cm}|p{.7cm}p{.7cm}p{.7cm}} \begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.9cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.9cm}|p{.6cm}p{1.1cm}p{.9cm}|p{.7cm}p{.7cm}p{.7cm}}
\multicolumn{16}{c}{Dinitrogen}\\ \multicolumn{16}{c}{Dinitrogen}\\

4
docs/example2.tex
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@ -24,6 +24,10 @@
\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} \newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
\newcommand{\PopleDZ}{6-31+G(d)} \newcommand{\PopleDZ}{6-31+G(d)}
% greek shortcut
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\begin{tabular}{ll|ccc|ccc|cc} \begin{tabular}{ll|ccc|ccc|cc}
& & \multicolumn{3}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{2}{c}{Litt.}\\ & & \multicolumn{3}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{2}{c}{Litt.}\\
Molecule &State & {\CC{3}} & {\CCSDT} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp. & Theo. \\ Molecule &State & {\CC{3}} & {\CCSDT} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp. & Theo. \\