From f1f228b1691943c311fd4c3291597792dbe6a4a1 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 18 May 2019 23:02:09 +0200 Subject: [PATCH] new molecules --- Manuscript/Ex-srDFT.tex | 123 ++++++++++++++++++++++++++++------------ 1 file changed, 88 insertions(+), 35 deletions(-) diff --git a/Manuscript/Ex-srDFT.tex b/Manuscript/Ex-srDFT.tex index b75a0f0..d779660 100644 --- a/Manuscript/Ex-srDFT.tex +++ b/Manuscript/Ex-srDFT.tex @@ -36,6 +36,7 @@ \newcommand{\EexFCI}{E_\text{exFCI}} \newcommand{\EexDMC}{E_\text{exDMC}} \newcommand{\Ead}{\Delta E_\text{ad}} +\newcommand{\Eabs}{\Delta E_\text{abs}} \newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} \newcommand{\ra}{\rightarrow} @@ -220,7 +221,7 @@ In the present study, we rely on the recently proposed short-range density-funct \begin{squeezetable} \begin{table*} \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{tabular}{llddddddddddddd} & & & \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} \\ \hline - Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & 7.70 & -0.17 & -0.07 & - & -0.19 & 0.00 & - & -0.02 & -0.01 & - & -0.04 & -0.01 & + Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & 7.70 & -0.17 & -0.07 & -0.02 + & 0.01 & 0.00 & 0.02 + & -0.02 & -0.01 & 0.00 + & -0.04 & -0.01 & 0.01 \\ - & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & 9.47 & -0.15 & -0.06 & - & 0.03 & 0.01 & - & 0.00 & 0.00 & - & -0.03 & 0.00 & + & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & 9.47 & -0.15 & -0.06 & -0.01 + & 0.03 & 0.01 & 0.03 + & 0.00 & 0.00 & 0.02 + & -0.03 & 0.00 & 0.00 \\ - & $1\,^{1}A_1 \ra 2\,^{1}A_1$ & 9.97 & -0.03 & 0.02 & - & 0.13 & 0.08 & - & 0.10 & 0.07 & - & 0.09 & 0.07 & + & $1\,^{1}A_1 \ra 2\,^{1}A_1$ & 9.97 & -0.03 & 0.02 & 0.06 + & 0.13 & 0.08 & 0.09 + & 0.10 & 0.07 & 0.08 + & 0.09 & 0.07 & 0.03 \\ - & $1\,^{1}A_1 \ra 1\,^{3}B_1$ & 7.33 & -0.19 & -0.08 & - & 0.02 & 0.00 & - & 0.05 & 0.01 & - & 0.00 & 0.00 & + & $1\,^{1}A_1 \ra 1\,^{3}B_1$ & 7.33 & -0.19 & -0.08 & -0.03 + & 0.02 & 0.00 & 0.02 + & 0.05 & 0.01 & 0.02 + & 0.00 & 0.00 & 0.04 \\ - & $1\,^{1}A_1 \ra 1\,^{3}A_2$ & 9.30 & -0.16 & -0.06 & - & 0.04 & 0.02 & - & 0.07 & 0.03 & - & 0.03 & 0.03 & + & $1\,^{1}A_1 \ra 1\,^{3}A_2$ & 9.30 & -0.16 & -0.06 & -0.01 + & 0.04 & 0.02 & 0.04 + & 0.07 & 0.03 & 0.04 + & 0.03 & 0.03 & 0.04 \\ - & $1\,^{1}A_1 \ra 1\,^{3}A_1$ & 9.59 & -0.11 & -0.05 & - & 0.07 & 0.02 & - & 0.09 & 0.03 & - & 0.06 & 0.03 & + & $1\,^{1}A_1 \ra 1\,^{3}A_1$ & 9.59 & -0.11 & -0.05 & -0.01 + & 0.07 & 0.02 & 0.03 + & 0.09 & 0.03 & 0.03 + & 0.06 & 0.03 & 0.04 \\ \\ - Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & 6.66 & -0.18 & -0.07 & - & -0.04 & -0.02 & - & -0.07 & -0.03 & - & -0.07 & -0.03 & + Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & 6.10 & 0.19 & 0.08 & 0.05 + & & & + & & & + & & & \\ - & $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & 8.65 & 1.03 & 0.68 & - & 1.17 & 0.73 & - & 1.13 & 0.72 & - & 1.13 & 0.71 & + & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & 6.29 & -0.19 & -0.05 & 0.00 + & & & + & & & + & & & \\ - & $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & 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 & & -0.07 & 0.02 & & -0.07 & -0.01 & \\ + \\ + Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi(\text{CT})$ & 7.86 & -0.04 & -0.02 & 0.02 + & & & + & & & + & & & \end{tabular} \end{ruledtabular} \end{table*} @@ -294,7 +321,7 @@ In the present study, we rely on the recently proposed short-range density-funct \begin{squeezetable} \begin{table*} \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{tabular}{llddddddddd} & & & \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} \\ \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 & -0.05 & -0.01 & -0.04 & -0.01