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new molecules

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Pierre-Francois Loos 2019-05-18 23:02:09 +02:00
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commit f1f228b169
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Manuscript/Ex-srDFT.tex
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@ -36,6 +36,7 @@
\newcommand{\EexFCI}{E_\text{exFCI}} \newcommand{\EexFCI}{E_\text{exFCI}}
\newcommand{\EexDMC}{E_\text{exDMC}} \newcommand{\EexDMC}{E_\text{exDMC}}
\newcommand{\Ead}{\Delta E_\text{ad}} \newcommand{\Ead}{\Delta E_\text{ad}}
\newcommand{\Eabs}{\Delta E_\text{abs}}
\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} \newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
\newcommand{\ra}{\rightarrow} \newcommand{\ra}{\rightarrow}
@ -220,7 +221,7 @@ In the present study, we rely on the recently proposed short-range density-funct
\begin{squeezetable} \begin{squeezetable}
\begin{table*} \begin{table*}
\caption{ \caption{
Vertical absorption energies $\Ead$ (in eV) of excited states of water for various methods and basis sets.} Vertical absorption energies $\Eabs$ (in eV) of excited states of water and ammonia for various methods and basis sets.}
\begin{ruledtabular}{} \begin{ruledtabular}{}
\begin{tabular}{llddddddddddddd} \begin{tabular}{llddddddddddddd}
& & & \mc{12}{c}{Deviation with respect to TBE} & & & \mc{12}{c}{Deviation with respect to TBE}
@ -238,52 +239,78 @@ In the present study, we rely on the recently proposed short-range density-funct
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
\\ \\
\hline \hline
Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & 7.70 & -0.17 & -0.07 & Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & 7.70 & -0.17 & -0.07 & -0.02
& -0.19 & 0.00 & & 0.01 & 0.00 & 0.02
& -0.02 & -0.01 & & -0.02 & -0.01 & 0.00
& -0.04 & -0.01 & & -0.04 & -0.01 & 0.01
\\ \\
& $1\,^{1}A_1 \ra 1\,^{1}A_2$ & 9.47 & -0.15 & -0.06 & & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & 9.47 & -0.15 & -0.06 & -0.01
& 0.03 & 0.01 & & 0.03 & 0.01 & 0.03
& 0.00 & 0.00 & & 0.00 & 0.00 & 0.02
& -0.03 & 0.00 & & -0.03 & 0.00 & 0.00
\\ \\
& $1\,^{1}A_1 \ra 2\,^{1}A_1$ & 9.97 & -0.03 & 0.02 & & $1\,^{1}A_1 \ra 2\,^{1}A_1$ & 9.97 & -0.03 & 0.02 & 0.06
& 0.13 & 0.08 & & 0.13 & 0.08 & 0.09
& 0.10 & 0.07 & & 0.10 & 0.07 & 0.08
& 0.09 & 0.07 & & 0.09 & 0.07 & 0.03
\\ \\
& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & 7.33 & -0.19 & -0.08 & & $1\,^{1}A_1 \ra 1\,^{3}B_1$ & 7.33 & -0.19 & -0.08 & -0.03
& 0.02 & 0.00 & & 0.02 & 0.00 & 0.02
& 0.05 & 0.01 & & 0.05 & 0.01 & 0.02
& 0.00 & 0.00 & & 0.00 & 0.00 & 0.04
\\ \\
& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & 9.30 & -0.16 & -0.06 & & $1\,^{1}A_1 \ra 1\,^{3}A_2$ & 9.30 & -0.16 & -0.06 & -0.01
& 0.04 & 0.02 & & 0.04 & 0.02 & 0.04
& 0.07 & 0.03 & & 0.07 & 0.03 & 0.04
& 0.03 & 0.03 & & 0.03 & 0.03 & 0.04
\\ \\
& $1\,^{1}A_1 \ra 1\,^{3}A_1$ & 9.59 & -0.11 & -0.05 & & $1\,^{1}A_1 \ra 1\,^{3}A_1$ & 9.59 & -0.11 & -0.05 & -0.01
& 0.07 & 0.02 & & 0.07 & 0.02 & 0.03
& 0.09 & 0.03 & & 0.09 & 0.03 & 0.03
& 0.06 & 0.03 & & 0.06 & 0.03 & 0.04
\\ \\
\\ \\
Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & 6.66 & -0.18 & -0.07 & Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & 6.10 & 0.19 & 0.08 & 0.05
& -0.04 & -0.02 & & & &
& -0.07 & -0.03 & & & &
& -0.07 & -0.03 & & & &
\\ \\
& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & 8.65 & 1.03 & 0.68 & & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & 6.29 & -0.19 & -0.05 & 0.00
& 1.17 & 0.73 & & & &
& 1.13 & 0.72 & & & &
& 1.13 & 0.71 & & & &
\\ \\
& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & 6.37 & -0.18 & -0.06 & & $1\,^{1}A_1 \ra 1\,^{3}A_2$ & 5.74 & 0.16 & 0.07 & 0.05
& & &
& & &
& & &
\\
& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & 5.94 & -0.19 & -0.05 & -0.01
& & &
& & &
& & &
\\
\\
Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & 6.66 & -0.18 & -0.07 & -0.02
& -0.04 & -0.02 & 0.00
& -0.07 & -0.03 & 0.00
& -0.07 & -0.03 & 0.00
\\
& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & 8.65 & 1.03 & 0.68 & 0.49
& 1.17 & 0.73 & 0.75
& 1.13 & 0.72 & 0.74
& 1.13 & 0.71 & 0.78
\\
& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & 6.37 & -0.18 & -0.06 & -0.02
& -0.03 & 0.00 & & -0.03 & 0.00 &
& -0.07 & 0.02 & & -0.07 & 0.02 &
& -0.07 & -0.01 & & -0.07 & -0.01 &
\\ \\
\\
Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi(\text{CT})$ & 7.86 & -0.04 & -0.02 & 0.02
& & &
& & &
& & &
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table*} \end{table*}
@ -294,7 +321,7 @@ In the present study, we rely on the recently proposed short-range density-funct
\begin{squeezetable} \begin{squeezetable}
\begin{table*} \begin{table*}
\caption{ \caption{
Vertical absorption energies $\Ead$ (in eV) of excited states of ethylene and formaldehyde for various methods and basis sets.} Vertical absorption energies $\Eabs$ (in eV) of excited states of ethylene and formaldehyde for various methods and basis sets.}
\begin{ruledtabular}{} \begin{ruledtabular}{}
\begin{tabular}{llddddddddd} \begin{tabular}{llddddddddd}
& & & \mc{8}{c}{Deviation with respect to TBE} & & & \mc{8}{c}{Deviation with respect to TBE}
@ -312,6 +339,32 @@ In the present study, we rely on the recently proposed short-range density-funct
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVDZ} & \tabc{AVTZ}
\\ \\
\hline \hline
Acetylene & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Sigma_{u}^{-}$ & 7.10 & 0.10 & 0.00
& &
& &
& &
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Delta_{u}$ & 7.44 & 0.07 & 0.00
& &
& &
& &
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{+}$ & 5.56 & -0.06 & -0.03
& &
& &
& &
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Delta_{u}$ & 6.40 & 0.06 & 0.00
& &
& &
& &
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{-}$ & 7.09 & 0.05 & -0.01
& &
& &
& &
\\
\\
Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & 7.43 & -0.12 & -0.04 Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & 7.43 & -0.12 & -0.04
& -0.05 & -0.01 & -0.05 & -0.01
& -0.04 & -0.01 & -0.04 & -0.01