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QUESTDB_website/docs/examples/tbe.tex

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\newcommand{\TDDFT}{TD-DFT}
\newcommand{\CASSCF}{CASSCF}
\newcommand{\CASPT}{CASPT2}
\newcommand{\ADC}[1]{ADC(#1)}
\newcommand{\CC}[1]{CC#1}
\newcommand{\CCSD}{CCSD}
\newcommand{\EOMCCSD}{EOM-CCSD}
\newcommand{\CCSDT}{CCSDT}
\newcommand{\CCSDTQ}{CCSDTQ}
\newcommand{\CCSDTQP}{CCSDTQP}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{FCI}
\newcommand{\FCI}{FCI}
% basis
\newcommand{\AVDZ}{aug-cc-pVDZ}
\newcommand{\AVTZ}{aug-cc-pVTZ}
\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
\newcommand{\AVQZ}{aug-cc-pVQZ}
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\newcommand{\PopleDZ}{6-31+G(d)}
% greek shortcut
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\begin{dfbOptions}
\format{TBE}
\initialState[Acetaldehyde]{^1A^\prime}
\initialState[Acetylene]{^1\Sigma_g}
\initialState[Carbon monoxide]{^1\Sigma^+}
\initialState[Dinitrogen]{^1\Sigma^+}
\initialState[Ethylene]{^1A_g}
\initialState[Formamide]{^1A^\prime}
\initialState[Hydrogen chloride]{^1A^\prime}
\initialState[Methanimine]{^1A^\prime}
\initialState[Nitrosomethane]{^1A^\prime}
\end{dfbOptions}
\begin{tabular}{llcccccc}
& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
& State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\
Acetaldehyde &$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$ & 0.000 &91.3& 4.31 & {\exCI}/AVTZ & AVQZ &4.31 \\
&$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$ & &97.9& 3.97$^a$ & {\exCI}/AVDZ & AVQZ &3.98 \\
Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &96.5& 7.10 & {\exCI}/AVTZ & dAV5Z &7.10 \\
&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &93.3& 7.44 & & &7.44 \\
&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.2& 5.53 & & &5.56 \\
&$^3\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &99.0& 6.40 & & &6.40 \\
&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &98.8& 7.08 & & &7.09 \\
&$^1A_u [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &95.6& 3.64 & & &3.63 \\
&$^1A_2 [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &95.5& 3.85 & & &3.85 \\
Ammonia &$^1A_2 (\Ryd;n \rightarrow 3s)$ & 0.086 &93.5& 6.59 &{\exCI}/AVQZ & dAV5Z &6.66 \\
&$^1E (\Ryd;n \rightarrow 3p)$ & 0.006 &93.7& 8.16 & & &8.21 \\
&$^1A_1 (\Ryd;n \rightarrow 3p)$ & 0.003 &94.0& 9.33 & & &8.65 \\
&$^1A_2 (\Ryd;n \rightarrow 4s)$ & 0.008 &93.6& 9.96 &{\exCI}/AVTZ & dAV5Z &9.19 \\
&$^3A_2 (\Ryd;n \rightarrow 3s)$ & &98.2& 6.31 &{\exCI}/AVQZ & dAV5Z &6.37 \\
Carbon monoxide &$^1\Pi (\mathrm{V};n \rightarrow \pis)$ & 0.084 &93.1 & 8.49 & {\exCI}/AVQZ& dAV5Z &8.48 \\
&$^1\Sigma^- (\mathrm{V};\pi \rightarrow \pis)$ & &93.3 & 9.92 & & &9.98 \\
&$^1\Delta (\mathrm{V};\pi \rightarrow \pis)$ & &91.8 &10.06 & & &10.10 \\
&$^1\Sigma^+ (\Ryd)$ & 0.003 &91.5 &10.95 & & &10.80 \\
&$^1\Sigma^+ (\Ryd)$ & 0.200 &92.9 &11.52 & & &11.42 \\
&$^1\Pi (\Ryd)$ & 0.053 &92.4 &11.72 & & &11.55 \\
&$^3\Pi (\mathrm{V};n \rightarrow \pis)$ & &98.7 & 6.28 & & &6.28 \\
&$^3\Sigma^+ (\mathrm{V};\pi \rightarrow \pis)$ & &98.7 & 8.45 & & &8.49 \\
&$^3\Delta (\mathrm{V};\pi \rightarrow \pis)$ & &98.4 & 9.27 & & &9.28 \\
&$^3\Sigma^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.5 & 9.80 & & &9.77 \\
&$^3\Sigma^+ (\Ryd)$ & &98.0 & 10.47 & {\exCI}/AVTZ &dAV5Z &10.37 \\
Cyclopropene &$^1B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & 0.001 &92.8 &6.68$^b$ & {\CCSDT}/AVTZ&AVQZ & 6.68 \\
&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.071 &95.1 &6.79$^a$ & {\exCI}/AVDZ &AVQZ & 6.78 \\
&$^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.0 &4.38 & {\exCI}/AVTZ &AVQZ & 4.38 \\
&$^3B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & &98.9 &6.45 & & & 6.45 \\
Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &90.1 &3.14 &{\exCI}/AVTZ & dAVQZ &3.13 \\
&$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.016 &93.8 &5.54 & & &5.59 \\
&$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.210 &91.4 &5.90 & & & 5.89 \\
&$^3A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &97.7 &2.79$^a$ & {\exCI}/AVDZ & dAVQZ &2.80 \\
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\
&$^3B_1 (\Ryd;\pi \rightarrow 3s)$ & &98.0 &5.35 & & &5.40 \\
&$^3A_1 (\Ryd;\pi \rightarrow 3p)$ & &98.5 &6.82 & & &6.72 \\
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.4 &0.71 & & & 0.70 \\
Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &92.6 &9.34 & {\exCI}/AVQZ&dAV5Z &9.33 \\
&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.2 &9.88 & & &9.91 \\
&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & 0.000 &95.9 &10.29 & & &10.31 \\
&$^1\Sigma_g^+ (\Ryd)$ & &92.2 &12.98 & & &12.30 \\
&$^1\Pi_u (\Ryd)$ & 0.458 &82.9 &13.03 & {\exCI}/AVTZ&dAV5Z &12.73 \\
&$^1\Sigma_u^+ (\Ryd)$ & 0.296 &92.8 &13.09 & & &12.95 \\
&$^1\Pi_u (\Ryd)$ & 0.000 &87.4 &13.46 & & &13.27 \\
&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.3 &7.70 & {\exCI}/AVQZ&dAV5Z &7.74 \\
&$^3\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &98.4 &8.01 & & &8.03 \\
&$^3\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &99.3 &8.87 & & &8.88 \\
&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &98.8 &9.66 & & &9.65 \\
Ethylene &$^1B_{3u} (\Ryd;\pi \rightarrow 3s)$ & 0.078 &95.1 &7.40 &{\exCI}/AVTZ & dAV5Z &7.44 \\
&$^1B_{1u} (\mathrm{V};\pi \rightarrow \pis)$ & 0.346 &95.8 &7.91$^a$ &{\exCI}/AVDZ& dAV5Z &7.89 \\
&$^1B_{1g} (\Ryd;\pi \rightarrow 3p)$ & &95.3 &8.07 & {\exCI}/AVTZ& dAV5Z &8.09 \\
&$^3B_{1u} (\mathrm{V};\pi \rightarrow \pis)$ & &99.1 &4.54 & & &4.54 \\
&$^3B_{3u} (\Ryd;\pi \rightarrow 3s)$ & &98.5 &7.23$^a$ &{\exCI}/AVDZ& dAV5Z &7.28 \\
&$^3B_{1g} (\Ryd;\pi \rightarrow 3p)$ & &98.4 &7.98$^a$ & & &8.00 \\
Formaldehyde &$^1A_2 (\mathrm{V}; n \rightarrow \pis)$ & &91.5 &3.98 &{\exCI}/AVTZ & dAV5Z &3.97 \\
&$^1B_2 (\Ryd;n \rightarrow 3s)$ & 0.021 &91.7 &7.23 & & &7.30 \\
&$^1B_2 (\Ryd;n \rightarrow 3p)$ & 0.037 &92.4 &8.13 & & &8.14 \\
&$^1A_1 (\Ryd;n \rightarrow 3p)$ & 0.052 &91.9 &8.23 & & &8.27 \\
&$^1A_2 (\Ryd;n \rightarrow 3p)$ & &91.7 &8.67 & & &8.50 \\
&$^1B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & 0.001 &90.8 &9.22 & & &9.21 \\
&$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.135 &90.4 &9.43 & & &9.26 \\
&$^3A_2 (\mathrm{V};n \rightarrow \pis)$ & &98.1 &3.58 & & &3.58 \\
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &99.0 &6.06 & & &6.07 \\
&$^3B_2 (\Ryd;n \rightarrow 3s)$ & &97.1 &7.06 & & &7.14 \\
&$^3B_2 (\Ryd;n \rightarrow 3p)$ & &97.4 &7.94 & & &7.96 \\
&$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\
&$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\
Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\
&$^1A^\prime (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\
&$^1A^\prime (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\
&$^1A^\prime (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & &97.7 &5.38$^c$ &{\exCI}/AVDZ& AVQZ &5.37 \\
&$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$ & &98.2 &5.81$^c$ & & &5.81 \\
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &0.056 &94.3 &7.84 & {\exCI}/AVQZ &dAV5Z &7.86 \\
Hydrogen sulfide &$^1A_2 (\Ryd;n \rightarrow 4p)$ & &94.6 &6.18 & {\exCI}/AVQZ &dAV5Z &6.10 \\
&$^1B_1 (\Ryd;n \rightarrow 4s)$ & 0.063 &94.3 &6.24 & & &6.29 \\
&$^3A_2 (\Ryd;n \rightarrow 4p)$ & &98.7 &5.81 & & &5.74 \\
&$^3B_1 (\Ryd;n \rightarrow 4s)$ & &98.4 &5.88 & & &5.94 \\
Ketene &$^1A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &91.0 &3.86 &{\exCI}/AVTZ & dAVQZ &3.86 \\
&$^1B_1 (\Ryd;n \rightarrow 3s)$ & 0.035 &93.9 &6.01 & & &6.06 \\
&$^1A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.18 & & &7.19 \\
&$^3A_2 (\mathrm{V};n \rightarrow \pis)$ & &91.0 &3.77 & & &3.77 \\
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &5.61 & & &5.60 \\
&$^3B_1 (\Ryd;n \rightarrow 3s)$ & &98.1 &5.79 & & &5.85 \\
&$^3A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.12 & & &7.14 \\
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.9 &1.00 & & &1.00 \\
Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\
&$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\
Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^a$ & {\exCI}/AVDZ & AVQZ &1.95 \\
&$^1A^\prime (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &\emph{4.72} & {\exCI}/AVTZ & AVQZ & \emph{4.69} \\
&$^1A^\prime (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\
&$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &92.7&1.67$^a$ &{\exCI}/AVDZ & AVQZ &1.66 \\
Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.347 &88.7&7.13$^a$ & {\exCI}/AVDZ & AVQZ &7.12 \\
& $^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.3 &5.52 & {\exCI}/AVTZ & AVQZ &5.52 \\
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pis)$ & &89.3 &2.22 & {\exCI}/AVTZ & dAVQZ &2.20 \\
&$^1B_2 (\Ryd;n \rightarrow 4s)$ & 0.012 &92.3 &5.96 & & &5.99 \\
&$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.178 &90.8 &6.38$^d$ &{\CCSDTQ}/AVDZ& dAVQZ &6.34 \\
&$^3A_2 (\mathrm{V};n \rightarrow \pis)$ & &97.7 &1.94 &{\exCI}/AVTZ & dAVQZ &1.94 \\
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 & 3.43 & & &3.44 \\
&$^3B_2 (\Ryd;n \rightarrow 4s)$ & &97.6 &5.72$^a$ &{\exCI}/AVDZ& dAVQZ &5.76 \\
&$^1A_2 [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.2 &1.95 &{\exCI}/AVTZ & dAVQZ &1.94 \\
Water & $^1B_1 (\Ryd; n \rightarrow 3s)$ & 0.054 &93.4 &7.62 & {\exCI}/AVQZ&dAV5Z &7.70 \\
& $^1A_2 (\Ryd; n \rightarrow 3p)$ & &93.6 &9.41 & & &9.47 \\
& $^1A_1 (\Ryd; n \rightarrow 3s)$ & 0.100 &93.6 &9.99 & & &9.97 \\
& $^3B_1 (\Ryd; n \rightarrow 3s)$ & &98.1 &7.25 & & &7.33 \\
& $^3A_2 (\Ryd; n \rightarrow 3p)$ & &98.0 &9.24 & & &9.30 \\
& $^3A_1 (\Ryd; n \rightarrow 3s)$ & &98.2 &9.54 & & &9.59 \\
\end{tabular}
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