From 615b0a7025a344614f69a40b56d8fd4efd2f3783 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 24 Jun 2020 14:50:55 +0200 Subject: [PATCH] Update documentation examples with LaTeX options --- docs/examples/double-tbe.tex | 5 +++++ docs/examples/double.tex | 5 ++++- docs/examples/exoticcolumn.tex | 12 +++++++++++- docs/examples/other/FCI-SI.tex | 13 +++++++++++++ docs/examples/other/FCI2-Si.tex | 18 ++++++++++++++++++ docs/examples/other/exotic-si1.tex | 12 ++++++++++++ docs/examples/other/exotic-si2.tex | 11 +++++++++++ docs/examples/other/exotic-si3.tex | 26 ++++++++++++++++++++++++++ docs/examples/tbe.tex | 12 ++++++++++++ 9 files changed, 112 insertions(+), 2 deletions(-) diff --git a/docs/examples/double-tbe.tex b/docs/examples/double-tbe.tex index ccb79c84..2a7a13fb 100644 --- a/docs/examples/double-tbe.tex +++ b/docs/examples/double-tbe.tex @@ -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 & $\Delta E_\text{R/SB}$ diff --git a/docs/examples/double.tex b/docs/examples/double.tex index 4d1e1eb2..f89dba0c 100644 --- a/docs/examples/double.tex +++ b/docs/examples/double.tex @@ -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} &\\ diff --git a/docs/examples/exoticcolumn.tex b/docs/examples/exoticcolumn.tex index 04875e14..c4e8e7ab 100644 --- a/docs/examples/exoticcolumn.tex +++ b/docs/examples/exoticcolumn.tex @@ -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} \\ diff --git a/docs/examples/other/FCI-SI.tex b/docs/examples/other/FCI-SI.tex index 32fe631b..a5da4295 100644 --- a/docs/examples/other/FCI-SI.tex +++ b/docs/examples/other/FCI-SI.tex @@ -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) \\ diff --git a/docs/examples/other/FCI2-Si.tex b/docs/examples/other/FCI2-Si.tex index f3f90f3c..6e4a1544 100644 --- a/docs/examples/other/FCI2-Si.tex +++ b/docs/examples/other/FCI2-Si.tex @@ -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) \\ diff --git a/docs/examples/other/exotic-si1.tex b/docs/examples/other/exotic-si1.tex index 79e240f4..ec822dad 100644 --- a/docs/examples/other/exotic-si1.tex +++ b/docs/examples/other/exotic-si1.tex @@ -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}\\ diff --git a/docs/examples/other/exotic-si2.tex b/docs/examples/other/exotic-si2.tex index ebedb4a7..3230f41a 100644 --- a/docs/examples/other/exotic-si2.tex +++ b/docs/examples/other/exotic-si2.tex @@ -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} \\ diff --git a/docs/examples/other/exotic-si3.tex b/docs/examples/other/exotic-si3.tex index b1845fb4..675d1b00 100644 --- a/docs/examples/other/exotic-si3.tex +++ b/docs/examples/other/exotic-si3.tex @@ -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} \\ diff --git a/docs/examples/tbe.tex b/docs/examples/tbe.tex index 26c65957..42c73d56 100644 --- a/docs/examples/tbe.tex +++ b/docs/examples/tbe.tex @@ -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 \\