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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD

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Pierre-Francois Loos 2022-03-30 17:30:56 +02:00
commit e79f2f3d5a
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Manuscript/CBD.tex
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@ -491,9 +491,10 @@ SF-TD-CAM-B3LYP& $18.05$ & $18.10$ & $18.83$ & $18.83$ \\
SF-TD-$\omega$B97X-V & $18.26$ & $18.24$ & $18.94$ & $18.92$ \\ SF-TD-$\omega$B97X-V & $18.26$ & $18.24$ & $18.94$ & $18.92$ \\
SF-TD-M11 & $11.03$ & $10.25$ & $11.22$ & $11.12$ \\ SF-TD-M11 & $11.03$ & $10.25$ & $11.22$ & $11.12$ \\
SF-TD-LC-$\omega$PBE08 & $19.05$ & $18.98$ & $19.74$ & $19.71$ \\ SF-TD-LC-$\omega$PBE08 & $19.05$ & $18.98$ & $19.74$ & $19.71$ \\
SF-ADC2-s & $6.69$ & $6.98$ & $8.63$ & \\ SF-ADC(2)-s & $6.69$ & $6.98$ & $8.63$ & \\
SF-ADC2-x & $8.63$ & $8.96$ &$10.37$ & \\ SF-ADC(2)-x & $8.63$ & $8.96$ &$10.37$ & \\
SF-ADC3 & $8.03$ & $8.54$ & $9.58$ \\ SF-ADC(2.5) & $7.36$ & $7.76$ & $9.11$ & \\
SF-ADC(3) & $8.03$ & $8.54$ & $9.58$ \\
CASSCF(12,12) & $10.19$ & $10.75$ & $11.59$ & $11.62$ \\ CASSCF(12,12) & $10.19$ & $10.75$ & $11.59$ & $11.62$ \\
CASPT2(12,12) & $7.24$ & $7.53$ & $8.51$ & $8.71$ \\ CASPT2(12,12) & $7.24$ & $7.53$ & $8.51$ & $8.71$ \\
NEVPT2(12,12) & $7.12$ & $7.33$ & $8.28$ & $8.49$ \\ NEVPT2(12,12) & $7.12$ & $7.33$ & $8.28$ & $8.49$ \\
@ -603,6 +604,9 @@ SF-ADC(2)-s & 6-31+G(d) & $1.577$ & $3.303$ & $4.196$ \\
SF-ADC(2)-x & 6-31+G(d) & $1.557$ & $3.232$ & $3.728$ \\ SF-ADC(2)-x & 6-31+G(d) & $1.557$ & $3.232$ & $3.728$ \\
& aug-cc-pVDZ & $1.524$ & $3.039$ & $3.681$ \\ & aug-cc-pVDZ & $1.524$ & $3.039$ & $3.681$ \\
& aug-cc-pVTZ & $1.539$ & $3.031$ & $3.703$ \\[0.1cm] & aug-cc-pVTZ & $1.539$ & $3.031$ & $3.703$ \\[0.1cm]
SF-ADC(2.5) & 6-31+G(d) & $1.496$ & $3.328$ & $4.219$ \\
& aug-cc-pVDZ & $1.468$ & $3.148$ & $4.161$ \\
& aug-cc-pVTZ & $1.475$ & $3.131$ & $4.178$ \\[0.1cm]
SF-ADC(3) & 6-31+G(d) & $1.435$ & $3.352$ & $4.242$ \\ SF-ADC(3) & 6-31+G(d) & $1.435$ & $3.352$ & $4.242$ \\
& aug-cc-pVDZ & $1.422$ & $3.180$ & $4.208$ \\ & aug-cc-pVDZ & $1.422$ & $3.180$ & $4.208$ \\
& aug-cc-pVTZ & $1.419$ & $3.162$ & $4.224$ \\ & aug-cc-pVTZ & $1.419$ & $3.162$ & $4.224$ \\
@ -775,6 +779,9 @@ SF-ADC(2)-s & 6-31+G(d) & $0.345$ & $1.760$ & $2.096$ \\
SF-ADC(2)-x & 6-31+G(d) & $0.264$ & $1.181$ & $1.972$ \\ SF-ADC(2)-x & 6-31+G(d) & $0.264$ & $1.181$ & $1.972$ \\
& aug-cc-pVDZ & $0.216$ & $1.107$ & $1.760$ \\ & aug-cc-pVDZ & $0.216$ & $1.107$ & $1.760$ \\
& aug-cc-pVTZ & $0.212$ & $1.091$ & $1.731$ \\[0.1cm] & aug-cc-pVTZ & $0.212$ & $1.091$ & $1.731$ \\[0.1cm]
SF-ADC(2.5) & 6-31+G(d) & $0.234$ & $1.705$ & $2.087$ \\
& aug-cc-pVDZ & $0.179$ & $1.614$ & $1.886$ \\
& aug-cc-pVTZ & $0.168$ & $1.594$ & $1.849$ \\[0.1cm]
SF-ADC(3) & 6-31+G(d) & $0.123$ & $1.650$ & $2.078$ \\ SF-ADC(3) & 6-31+G(d) & $0.123$ & $1.650$ & $2.078$ \\
& aug-cc-pVDZ & $0.088$ & $1.571$ & $1.878$ \\ & aug-cc-pVDZ & $0.088$ & $1.571$ & $1.878$ \\
& aug-cc-pVTZ & $0.079$ & $1.575$ & $1.853$ \\ & aug-cc-pVTZ & $0.079$ & $1.575$ & $1.853$ \\
@ -971,6 +978,7 @@ SF-TD-M11 & $2.29$ & $0.097$ & $-0.474$ & $0.151$ & $-0.063$ & $-0.312$ & $-0.67
SF-TD-LC-$\omega $PBE08 & $10.81$ & $0.435$ & $-0.710$ & $0.199$ & $-0.086$ & $-0.939$ & $-1.376$ \\[0.1cm] SF-TD-LC-$\omega $PBE08 & $10.81$ & $0.435$ & $-0.710$ & $0.199$ & $-0.086$ & $-0.939$ & $-1.376$ \\[0.1cm]
SF-ADC(2)-s & $-0.30$ & $0.069$ & $-0.026$ & $-0.018$ & $0.112$ & $0.112$ & $-0.190$ \\ SF-ADC(2)-s & $-0.30$ & $0.069$ & $-0.026$ & $-0.018$ & $0.112$ & $0.112$ & $-0.190$ \\
SF-ADC(2)-x & $1.44$ & $0.077$ & $-0.094$ & $-0.446$ & $0.068$ & $-0.409$ & $-0.303$ \\ SF-ADC(2)-x & $1.44$ & $0.077$ & $-0.094$ & $-0.446$ & $0.068$ & $-0.409$ & $-0.303$ \\
SF-ADC(2.5) & $0.18$ & $0.013$ & $0.006$ & $0.029$ & $0.024$ & $0.094$ & $-0.185$ \\
SF-ADC(3) & $0.65$ & $-0.043$ & $0.037$ & $0.075$ & $-0.065$ & $0.075$ & $-0.181$ \\[0.1cm] SF-ADC(3) & $0.65$ & $-0.043$ & $0.037$ & $0.075$ & $-0.065$ & $0.075$ & $-0.181$ \\[0.1cm]
CCSD & $0.95$ & & & & $-0.059$ & $0.100$ & \\ CCSD & $0.95$ & & & & $-0.059$ & $0.100$ & \\
CC3 & $-1.05$ & $-0.060$ & $-0.006$ & $0.628$ & & $0.162$ & $0.686$ \\ CC3 & $-1.05$ & $-0.060$ & $-0.006$ & $0.628$ & & $0.162$ & $0.686$ \\