From ea6320fac21ca86e07c747f012a683b6307a8c53 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 4 Apr 2019 16:09:35 +0200 Subject: [PATCH] updated table --- Manuscript/G2-srDFT.tex | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 7f08216..cad1bee 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -664,15 +664,15 @@ We begin the investigation of the behavior of the basis-set correction by the st Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$} \\ \\ + %\hline + %\ce{C2} & (FC)FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 144.9 \\ + % & (FC)FCIQMC+F12 & 142.3 & 145.3 & & & \\ \hline - \ce{C2} & (FC)FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 144.9 \\ - & (FC)FCIQMC+F12 & 142.3 & 145.3 & & & \\ - \hline - & ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ + \ce{C2} & ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & 144.9 \\ \hline & ex (FC)FCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\ & ex (FC)FCI+PBE-val & 147.4 & 146.1 & 146.4 & 145.9 & \\ - & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\ + % & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\ %%%%%%%% \hline %%%%%%%% & ex (FC)FCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ %%%%%%%% & ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\ @@ -683,7 +683,7 @@ We begin the investigation of the behavior of the basis-set correction by the st & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ $E_{CQZC5Z}^{\infty}$ } \\ \\ - \hline + % \hline %%%%%%%% & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & 147.1 \\ %%%%%%%% \hline %%%%%%%% & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\ @@ -772,6 +772,7 @@ We begin the investigation of the behavior of the basis-set correction by the st %%%%%%%%\hline %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &120.4 & \\ + \hline \hline & (FC)CCSD(T) & 103.9 & 113.6 & 117.1 & 118.6 & 120.0 \\ & ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & 119.2 & 119.8 & \\ @@ -789,9 +790,9 @@ We begin the investigation of the behavior of the basis-set correction by the st %%%%%%%% \hline %%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\ & exFCI+PBE -val & 33.1 & 37.9 & 38.5 & 38.9 & \\ - \hline %%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\ %%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\ + \hline \hline & (FC)CCSD(T) & 25.7 & 34.4 & 36.5 & 37.4 & 38.2 \\ & ex (FC)CCSD(T)+LDA-val & 29.2 & 36.5 & 37.2 & 38.2 & \\