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Author SHA1 Message Date
EnzoMonino efaf37bec9 Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE 2021-02-26 15:29:47 +01:00
EnzoMonino 2cde576367 CBD and Be 2021-02-26 15:29:28 +01:00
5 changed files with 3309 additions and 1617 deletions

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@ -822,6 +822,8 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to
SF-TD-BLYP\fnm[1] & (0.002) & 3.210(1.000) & 3.210(1.000) & 6.691(1.000) & 7.598(0.013) \\
SF-TD-B3LYP\fnm[1] & (0.001) & 3.332(1.839) & 4.275(0.164) & 6.864(1.000) & 7.762(0.006) \\
\alert{SF-TD-CAM-B3LYP} & (0.001) & 3.186(1.960) & 4.554(0.043) & 7.020(1.000) & 7.933(0.008) \\
\alert{SF-TD-$\omega$B97X-D} & (0.006) & 3.337(1.867) & 4.717(0.147) & 7.076(1.000) & 8.247(0.040)\\
\alert{SF-TD-LC-$\omega$PBE08} & (0.014) & 3.434(1.720) &5.904(0.287)& 7.088(1.000) & 9.471(0.073) \\
SF-TD-BH\&HLYP\fnm[1] & (0.000) & 2.874(1.981) & 4.922(0.023) & 7.112(1.000) & 8.188(0.002) \\
SF-CIS\fnm[2] & (0.002) & 2.111(2.000) & 6.036(0.014) & 7.480(1.000) & 8.945(0.006) \\
SF-BSE@{\GOWO} & (0.004) & 2.399(1.999) & 6.191(0.023) & 7.792(1.000) & 9.373(0.013) \\
@ -987,6 +989,8 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels.
\hline
SF-TD-B3LYP\fnm[1] & $1.750$ & $2.260$ & $4.094$ \\
\alert{SF-TD-CAM-B3LYP} & $1.790$ & $2.379$ & $4.238$ \\
\alert{SF-TD-$\omega$B97X-D} & $1.771$ & $2.366$ & $4.212$ \\
\alert{SF-TD-LC-$\omega$PBE08} & $1.941$ & $2.464$ & $4.428$ \\
SF-TD-BH\&HLYP\fnm[1] & $1.583$ & $2.813$ & $4.528$ \\
SF-CIS\fnm[2] & $1.521$ & $3.836$ & $5.499$ \\
EOM-SF-CCSD\fnm[3] & $1.654$ & $3.416$ & $4.360$ \\
@ -1020,6 +1024,8 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels.
\hline
SF-TD-B3LYP\fnm[1] & $-0.020$ & $0.547$ & $0.486$ \\
\alert{SF-TD-CAM-B3LYP} & $0.012$ & $0.677$ & $0.595$ \\
\alert{SF-TD-$\omega$B97X-D} & $0.005$ & $0.673$ & $0.592$ \\
\alert{SF-TD-LC-$\omega$PBE08} & $0.062$ & $0.663$ & $0.570$ \\
SF-TD-BH\&HLYP\fnm[1] & $0.048$ & $1.465$ & $1.282$ \\
SF-CIS\fnm[2] & $0.317$ & $3.125$ & $2.650$ \\
EOM-SF-CCSD\fnm[3] & $0.369$ & $1.824$ & $2.143$ \\

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