From a405c7ff816f8245376cff1aed4bd62226d587c5 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 18 May 2019 15:18:08 +0200 Subject: [PATCH] moar results --- Manuscript/Ex-srDFT.tex | 178 ++++++++++++++++++++++++++++++++-------- 1 file changed, 144 insertions(+), 34 deletions(-) diff --git a/Manuscript/Ex-srDFT.tex b/Manuscript/Ex-srDFT.tex index 2e5574a..b75a0f0 100644 --- a/Manuscript/Ex-srDFT.tex +++ b/Manuscript/Ex-srDFT.tex @@ -216,57 +216,167 @@ In the present study, we rely on the recently proposed short-range density-funct %%% %%% %%% -%%% TABLE 1 %%% +%%% TABLE 2 %%% \begin{squeezetable} \begin{table*} \caption{ Vertical absorption energies $\Ead$ (in eV) of excited states of water for various methods and basis sets.} \begin{ruledtabular}{} \begin{tabular}{llddddddddddddd} - & & & \mc{12}{c}{Deviation with respect to TBE} + & & & \mc{12}{c}{Deviation with respect to TBE} \\ \cline{4-15} - & & & \mc{3}{c}{exFCI} - & \mc{3}{c}{exFCI+PBEot} - & \mc{3}{c}{exFCI+PBE} - & \mc{3}{c}{exFCI+LDA} + & & & \mc{3}{c}{exFCI} + & \mc{3}{c}{exFCI+PBEot} + & \mc{3}{c}{exFCI+PBE} + & \mc{3}{c}{exFCI+LDA} \\ \cline{4-6} \cline{7-9} \cline{10-12} \cline{13-15} - Molecule & Transition & \tabc{TBE} & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} - & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} - & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} - & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} + Molecule & Transition & \tabc{TBE} & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} + & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} + & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} + & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ} \\ \hline - Water & \tabc{$1\,^{1}A_1 \ra 1\,^{1}B_1$} & 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 & + & -0.19 & 0.00 & + & -0.02 & -0.01 & + & -0.04 & -0.01 & \\ - & \tabc{$1\,^{1}A_1 \ra 1\,^{1}A_2$} & 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 & + & 0.03 & 0.01 & + & 0.00 & 0.00 & + & -0.03 & 0.00 & \\ - & \tabc{$1\,^{1}A_1 \ra 1\,^{1}A_1$} & 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 & + & 0.13 & 0.08 & + & 0.10 & 0.07 & + & 0.09 & 0.07 & \\ - & \tabc{$1\,^{1}A_1 \ra 3\,^{1}B_1$} & 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 & + & 0.02 & 0.00 & + & 0.05 & 0.01 & + & 0.00 & 0.00 & \\ - & \tabc{$1\,^{1}A_1 \ra 3\,^{1}A_2$} & 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 & + & 0.04 & 0.02 & + & 0.07 & 0.03 & + & 0.03 & 0.03 & \\ - & \tabc{$1\,^{1}A_1 \ra 3\,^{1}A_1$} & 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 & + & 0.07 & 0.02 & + & 0.09 & 0.03 & + & 0.06 & 0.03 & + \\ + \\ + 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 & + \\ + & $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & 8.65 & 1.03 & 0.68 & + & 1.17 & 0.73 & + & 1.13 & 0.72 & + & 1.13 & 0.71 & + \\ + & $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & 6.37 & -0.18 & -0.06 & + & -0.03 & 0.00 & + & -0.07 & 0.02 & + & -0.07 & -0.01 & + \\ + \end{tabular} + \end{ruledtabular} + \end{table*} + \end{squeezetable} +%%% %%% %%% + +%%% TABLE 3 %%% + \begin{squeezetable} + \begin{table*} + \caption{ + Vertical absorption energies $\Ead$ (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} + \\ + \cline{4-11} + & & & \mc{2}{c}{exFCI} + & \mc{2}{c}{exFCI+PBEot} + & \mc{2}{c}{exFCI+PBE} + & \mc{2}{c}{exFCI+LDA} + \\ + \cline{4-5} \cline{6-7} \cline{8-9} \cline{10-11} + Molecule & Transition & \tabc{TBE} & \tabc{AVDZ} & \tabc{AVTZ} + & \tabc{AVDZ} & \tabc{AVTZ} + & \tabc{AVDZ} & \tabc{AVTZ} + & \tabc{AVDZ} & \tabc{AVTZ} + \\ + \hline + Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & 7.43 & -0.12 & -0.04 + & -0.05 & -0.01 + & -0.04 & -0.01 + & -0.02 & 0.00 + \\ + & $1\,^{1}A_{1g} \ra 1\,^{1}B_{1u}$ & 7.92 & 0.01 & 0.01 + & 0.00 & 0.00 + & 0.06 & 0.03 + & 0.06 & 0.03 + \\ + & $1\,^{1}A_{1g} \ra 1\,^{1}B_{1g}$ & 8.10 & -0.1 & -0.02 + & -0.03 & 0.00 + & -0.02 & 0.00 + & 0.00 & 0.01 + \\ + & $1\,^{1}A_{1g} \ra 1\,^{3}B_{1u}$ & 4.54 & 0.01 & 0.00 + & 0.07 & 0.03 + & 0.10 & 0.04 + & 0.08 & 0.04 + \\ + \\ + Formaldehyde& $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & 3.97 & 0.02 & 0.01 + & 0.05 & 0.02 + & 0.03 & 0.02 + & 0.02 & 0.01 + \\ + & $1\,^{1}A_{1} \ra 1\,^{1}B_{2}$ & 7.30 & -0.19 & -0.07 + & 0.00 & 0.00 + & -0.02 & 0.00 + & -0.04 & 0.00 + \\ + & $1\,^{1}A_{1} \ra 2\,^{1}B_{2}$ & 8.14 & -0.10 & -0.01 + & 0.09 & 0.07 + & 0.08 & 0.06 + & 0.05 & 0.06 + \\ + & $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & 8.27 & -0.15 & -0.04 + & 0.03 & 0.04 + & 0.02 & 0.03 + & 0.00 & 0.03 + \\ + & $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & 3.58 & 0.00 & 0.00 + & 0.09 & 0.05 + & 0.11 & 0.06 + & 0.07 & 0.04 + \\ + & $1\,^{1}A_{1} \ra 1\,^{3}A_{1}$ & 6.07 & 0.03 & 0.01 + & 0.13 & 0.04 + & 0.15 & 0.05 + & 0.11 & 0.04 + \\ + & $1\,^{1}A_{1} \ra 1\,^{3}B_{2}$ & 7.14 & -0.19 & -0.08 + & 0.01 & 0.01 + & 0.02 & 0.01 + & -0.01 & 0.00 + \\ + & $1\,^{1}A_{1} \ra 2\,^{3}B_{2}$ & 7.96 & -0.09 & -0.02 + & 0.13 & 0.08 + & 0.14 & 0.08 + & 0.10 & 0.07 + \\ + & $1\,^{1}A_{1} \ra 1\,^{3}A_{1}$ & 8.15 & -0.14 & -0.05 + & 0.07 & 0.05 + & 0.07 & 0.04 + & 0.04 & 0.04 \\ \end{tabular} \end{ruledtabular}