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Update documentation examples with LaTeX options

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This commit is contained in:
Mickaël Véril 2020-06-24 14:50:55 +02:00
parent a606448a80
commit 615b0a7025
9 changed files with 112 additions and 2 deletions
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5
docs/examples/double-tbe.tex
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@ -14,6 +14,11 @@
\newcommand{\nO}{n_\text{O}}
\newcommand{\nN}{n_\text{N}}
\begin{dfbOptions}
\format{DoubleTBE}
\suffix{double}
\end{dfbOptions}
\begin{tabular}
Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\
& & Level R/SB & $\Delta E_\text{R/SB}$

5
docs/examples/double.tex
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@ -21,7 +21,10 @@
\newcommand{\sisCC}{\si_{\ce{CC}}^\star}
\newcommand{\siCO}{\si_{\ce{CO}}}
\newcommand{\sisCO}{\si_{\ce{CO}}^\star}
\begin{dfbOptions}
\format{DoubleColumn}
\suffix{double}
\end{dfbOptions}
\begin{tabular}
Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\
& & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\

12
docs/examples/exoticcolumn.tex
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@ -4,7 +4,17 @@
\newcommand{\AVQZ}{aug-cc-pVQZ}
\newcommand{\AVFZ}{aug-cc-pV5Z}
\newcommand{\Td}{\%T_1}
\begin{dfbOptions}
\format{exoticcolumn}
\firstState[\ce{CClF}]{^1A^\prime}
\firstState[Formylfluoride]{^1A^\prime}
\firstState[\ce{HCCl}]{^1A^\prime}
\firstState[\ce{HCF}]{^1A^\prime}
\firstState[\ce{HCP}]{^1\Sigma^+}
\firstState[\ce{HPO}]{^1A^\prime}
\firstState[\ce{HPS}]{^1A^\prime}
\firstState[\ce{HSiF}]{^1A^\prime}
\end{dfbOptions}
\begin{tabular}
& &\multicolumn{3}{c}{\AVTZ} & CBS & \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ} \\

13
docs/examples/other/FCI-SI.tex
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@ -1,3 +1,16 @@
\begin{dfbOptions}
\format{Column}
\firstState[Acetaldehyde]{^1A^\prime}
\firstState[Acetylene]{^1\Sigma_g}
\firstState[Carbon monoxide]{^1\Sigma^+}
\firstState[Dinitrogen]{^1\Sigma_g}
\firstState[Ethylene]{^1A_g}
\firstState[Formamide]{^1A^\prime}
\firstState[Hydrogen chloride]{^1\Sigma^+}
\firstState[Methanimine]{^1A^\prime}
\firstState[Nitrosomethane]{^1A^\prime}
\end{dfbOptions}
\begin{tabular}
& \multicolumn{14}{c}{aug-cc-pVTZ}\\
Compound & State & TBE(FC) & CIS(D) & CIS(D∞) & CC2 & STEOM-CCSD & CCSD & CCSDR(3) &CCSDT-3& CC3& CCSDT& CCSDTQ&ADC(2)& ADC(3) \\

18
docs/examples/other/FCI2-Si.tex
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@ -33,6 +33,24 @@
\newcommand{\Fl}{\mathrm{F}}
\newcommand{\ra}{\rightarrow}
\begin{dfbOptions}
\format{Column}
\firstState[Acrolein]{^1A^\prime}
\firstState[Benzene]{^1A_{1g}}
\firstState[Butadiene]{^1A_g}
\firstState[Cyanoacetylene]{^1\Sigma^+}}
\firstState[Cyanoformaldehyde]{^1A^\prime}
\firstState[Cyanogen]{^1\Sigma_g^+}
\firstState[Diacetylene]{^1A^\prime}
\firstState[Glyoxal]{^1A_g}
\firstState[Imidazole]{^1A^\prime}
\firstState[Propynal]{^1A^\prime}
\firstState[Pyrazine]{^1A_g}
\firstState[Tetrazine]{^1A_g}
\firstState[Thiopropynal]{^1A^\prime}
\firstState[Triazine]{^1A^\prime}
\end{dfbOptions}
\begin{tabular}
& & \multicolumn{9}{c}{aug-cc-pVTZ}\\
Compound & State & TBE(FC) & CIS(D) & CC2 & CCSD & STEOM-CCSD & CCSDR(3) &CCSDT-3& CC3& ADC(2) \\

12
docs/examples/other/exotic-si1.tex
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@ -24,6 +24,18 @@
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\begin{dfbOptions}
\format{exoticcolumn}
\firstState[\ce{CClF}]{^1A^\prime}
\firstState[Formylfluoride]{^1A^\prime}
\firstState[\ce{HCCl}]{^1A^\prime}
\firstState[\ce{HCF}]{^1A^\prime}
\firstState[\ce{HCP}]{^1\Sigma^+}
\firstState[\ce{HPO}]{^1A^\prime}
\firstState[\ce{HPS}]{^1A^\prime}
\firstState[\ce{HSiF}]{^1A^\prime}
\end{dfbOptions}
\begin{tabular}
& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\

11
docs/examples/other/exotic-si2.tex
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@ -24,6 +24,17 @@
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\begin{dfbOptions}
\format{exoticcolumn}
\firstState[\ce{CClF}]{^1A^\prime}
\firstState[Formylfluoride]{^1A^\prime}
\firstState[\ce{HCCl}]{^1A^\prime}
\firstState[\ce{HCF}]{^1A^\prime}
\firstState[\ce{HCP}]{^1\Sigma^+}
\firstState[\ce{HPO}]{^1A^\prime}
\firstState[\ce{HPS}]{^1A^\prime}
\firstState[\ce{HSiF}]{^1A^\prime}
\end{dfbOptions}
\begin{tabular}
& & \multicolumn{16}{c}{\AVTZ} \\

26
docs/examples/other/exotic-si3.tex
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@ -24,6 +24,32 @@
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\begin{dfbOptions}
\format{exoticcolumn}
\firstState{^2A_1}
\firstState[Allyl]{^2A_2}
\firstState[\ce{BeF}]{^2\Sigma^+}
\firstState[\ce{BeF}]{^2\Sigma^+}
\firstState[\ce{BeH}]{^2\Sigma^+}
\firstState[\ce{CH}]{^2\Pi}
\firstState[\ce{CH3}]{^2A_2^{\prime\prime}}
\firstState[\ce{CN}]{^2\Sigma^+}
\firstState[\ce{CNO}]{^2\Sigma^+}
\firstState[\ce{CO+}]{^2\Sigma^+}
\firstState[\ce{F2BO}]{^2B_2}
\firstState[\ce{H2BO}]{^2B_2}
\firstState[\ce{HCO}]{^2A^\prime}
\firstState[\ce{HOC}]{^2A^\prime}
\firstState[\ce{H2PO}]{^2A^\prime}
\firstState[\ce{H2PS}]{^2A^\prime}
\firstState[\ce{NCO}]{^2\Pi}
\firstState[\ce{NH2}]{^2B_1}
\firstState[Nitromethyl]{^2B_1}
\firstState[\ce{NO}]{^2B_1}
\firstState[\ce{OH}]{^2\Pi}
\firstState[\ce{PH2}]{^2B_1}
\firstState[Vinyl]{^2A^{\prime\prime}}
\end{dfbOptions}
\begin{tabular}
& & \multicolumn{5}{c}{\AVTZ} \\

12
docs/examples/tbe.tex
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@ -28,6 +28,18 @@
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\begin{dfbOptions}
\format{TBE}
\firstState[Acetaldehyde]{^1A^\prime}
\firstState[Acetylene]{^1\Sigma_g}
\firstState[Carbon monoxyde]{^1\Sigma^+}
\firstState[Dinitrogen]{^1\Sigma^+}
\firstState[Ethylene]{^1A_g}
\firstState[Formamide]{^1A^\prime}
\firstState[Hydrogen chloride]{^1A^\prime}
\firstState[Methanimine]{^1A^\prime}
\firstState[Nitrosomethane]{^1A^\prime}
\end{dfbOptions}
\begin{tabular}{llcccccc}
& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
& State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\