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EnzoMonino 2022-06-07 15:48:36 +02:00
parent 06c11aaf85
commit 3b9e71e322
2 changed files with 5 additions and 4 deletions
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6
Manuscript/CBD.tex
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@ -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}

3
Manuscript/sup-CBD.tex
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@ -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) & & & & $-0.035$ & & & \\