From a953cbe2100a927afa37fe31abf8adbf64c9fcfa Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 20 May 2020 17:30:49 +0200 Subject: [PATCH] basis effects and TDA --- BSEdyn.tex | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/BSEdyn.tex b/BSEdyn.tex index b912bcd..2adf633 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -679,12 +679,12 @@ All the BSE calculations have been performed with our locally developed $GW$ sof \label{tab:BigTabSi} } \begin{ruledtabular} - \begin{tabular}{llrrrrrrrrrrrrrrr} + \begin{tabular}{llddddddddddddddd} & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{BSE@{\evGW}@HF} \\ \cline{3-7} \cline{8-12} - Mol. & State & $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ - & $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ - & CIS(D) & ADC(2) & CCSD & CC2 & CC3 \\ + Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$} + & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$} + & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\ \hline \ce{HCl} & $^1\Pi$(CT) & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 & & & & & & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\ \\ @@ -730,12 +730,12 @@ All the BSE calculations have been performed with our locally developed $GW$ sof \label{tab:BigTabTr} } \begin{ruledtabular} - \begin{tabular}{llrrrrrrrrrrrrrrr} + \begin{tabular}{llddddddddddddddd} & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{BSE@{\evGW}@HF} \\ \cline{3-7} \cline{8-12} - Mol. & State & $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ - & $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ - & CIS(D) & ADC(2) & CCSD & CC2 & CC3 \\ + Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$} + & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$} + & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\ \hline \ce{H2O} & $^3B_1(n \ra 3s)$ & 13.58 & 8.14 & 7.98 & -0.15 & 1.014 & & & & & & 7.25 & 6.86 & 7.20 & 6.91 & 7.28 \\ & $^3A_2(n \ra 3p)$ & & 9.97 & 9.89 & -0.07 & 1.008 & & & & & & 9.24 & 8.72 & 9.20 & 8.77 & 9.26 \\