From 3b9e71e3228752a68af76ef7e117c2de46a864ac Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Tue, 7 Jun 2022 15:48:36 +0200 Subject: [PATCH] update --- Manuscript/CBD.tex | 6 +++--- Manuscript/sup-CBD.tex | 3 ++- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index bcec7df..837682f 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -354,7 +354,7 @@ SF-ADC(2)-s & $6.69$ & $6.98$ & $8.63$ & \\ SF-ADC(2)-x & $8.63$ & $8.96$ &$10.37$ & \\ SF-ADC(2.5) & $7.36$ & $7.76$ & $9.11$ & \\ SF-ADC(3) & $8.03$ & $8.54$ & $9.58$ \\ -\alert{SF-EOM-CCSD} & \alert{$5.86$} & \alert{$6.27$} & \alert{$7.40$} \\[0.1cm] +\alert{EOM-SF-CCSD} & \alert{$5.86$} & \alert{$6.27$} & \alert{$7.40$} \\[0.1cm] CASSCF(4,4) & $6.17$ & $6.59$ & $7.38$ & $7.41$ \\ CASPT2(4,4) & $6.56$ & $6.87$ & $7.77$ & $7.93$ \\ SC-NEVPT2(4,4) & $7.95$ & $8.31$ & $9.23$ & $9.42$ \\ @@ -494,7 +494,7 @@ SF-ADC(2.5) & 6-31+G(d) & $1.496$ & $3.328$ & $4.219$ \\ SF-ADC(3) & 6-31+G(d) & $1.435$ & $3.352$ & $4.242$ \\ & aug-cc-pVDZ & $1.422$ & $3.180$ & $4.208$ \\ & aug-cc-pVTZ & $1.419$ & $3.162$ & $4.224$ \\[0.1cm] - \alert{SF-EOM-CCSD} & \alert{6-31+G(d)} & \alert{$1.663$} & \alert{$3.515$} & \alert{$4.275$} \\ + \alert{EOM-SF-CCSD} & \alert{6-31+G(d)} & \alert{$1.663$} & \alert{$3.515$} & \alert{$4.275$} \\ & \alert{aug-cc-pVDZ} & \alert{$1.611$} & \alert{$3.315$} & \alert{$4.216$} \\ & \alert{aug-cc-pVTZ} & \alert{$1.609$} & \alert{$3.293$} & \alert{$4.245$} \\[0.1cm] %SF-EOM-CC(2,3) & 6-31+G(d) & $1.490$ & $3.333$ & $4.061$ \\ @@ -706,7 +706,7 @@ SF-ADC(2.5) & 6-31+G(d) & $0.234$ & $1.705$ & $2.087$ \\ SF-ADC(3) & 6-31+G(d) & $0.123$ & $1.650$ & $2.078$ \\ & aug-cc-pVDZ & $0.088$ & $1.571$ & $1.878$ \\ & aug-cc-pVTZ & $0.079$ & $1.575$ & $1.853$ \\[0.1cm] -\alert{SF-EOM-CCSD} & \alert{6-31+G(d)} & \alert{$0.446$} & \alert{$1.875$} & \alert{$2.326$} \\ +\alert{EOM-SF-CCSD} & \alert{6-31+G(d)} & \alert{$0.446$} & \alert{$1.875$} & \alert{$2.326$} \\ & \alert{aug-cc-pVDZ} & \alert{$0.375$} & \alert{$1.776$} & \alert{$2.102$} \\ & \alert{aug-cc-pVTZ}& \alert{$0.354$} & \alert{$1.768$} & \alert{$2.060$} \\ \end{tabular} diff --git a/Manuscript/sup-CBD.tex b/Manuscript/sup-CBD.tex index a0038e7..625dc40 100644 --- a/Manuscript/sup-CBD.tex +++ b/Manuscript/sup-CBD.tex @@ -184,7 +184,8 @@ SF-TD-M11 & $2.29$ & \alert{$0.126$} & $-0.474$ & $0.262$ & $-0.063$ & $-0.312$ SF-ADC(2)-s & $-0.30$ & \alert{$0.098$} & $-0.026$ & $0.093$ & $0.112$ & $0.112$ & $-0.005$ \\ SF-ADC(2)-x & $1.44$ & \alert{$0.106$} & $-0.094$ & $-0.335$ & $0.068$ & $-0.409$ & $-0.118$ \\ SF-ADC(2.5) & $0.18$ & \alert{$0.042$} & $0.006$ &$0.140$ & $0.024$ & $0.094$ & $0.000$ \\ -SF-ADC(3) & $0.65$ & \alert{$-0.014$} & $0.037$ & $0.186$ & $-0.065$ & $0.075$ & $0.004$ \\[0.1cm] +SF-ADC(3) & $0.65$ & \alert{$-0.014$} & $0.037$ & $0.186$ & $-0.065$ & $0.075$ & $0.004$ \\ +\alert{EOM-SF-CCSD} & \alert{$-1.53$} & \alert{$0.176$} & \alert{$0.168$} & \alert{$0.207$} & \alert{$0.210$} & \alert{$0.268$} & \alert{$0.211$} \\[0.1cm] CASSCF(4,4) & $-1.55$ & \alert{$0.237$} & $1.421$ & $0.403$& $0.290$ & $0.734$ & $1.575$ \\ CASPT2(4,4) & $-1.16$ & \alert{$-0.021$} & $-0.202$ & $0.034$ & $-0.016$ & $0.006$ & $-0.214$ \\ %XMS-CASPT2(4,4) & & & & $-0.035$ & & & \\