diff --git a/Manuscript/fig1.pdf b/Manuscript/fig1.pdf index 32fb601..c76d8a2 100644 Binary files a/Manuscript/fig1.pdf and b/Manuscript/fig1.pdf differ diff --git a/Manuscript/fig3a.pdf b/Manuscript/fig3a.pdf index 05e546f..491f101 100644 Binary files a/Manuscript/fig3a.pdf and b/Manuscript/fig3a.pdf differ diff --git a/Manuscript/fig3b.pdf b/Manuscript/fig3b.pdf index e655c64..b4c9233 100644 Binary files a/Manuscript/fig3b.pdf and b/Manuscript/fig3b.pdf differ diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index b4ce200..88788dd 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -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] & $0.369$ & $1.824$ & $2.143$ \\ diff --git a/Notebooks/sf-BSE.nb b/Notebooks/sf-BSE.nb index febb3aa..1b8c127 100644 --- a/Notebooks/sf-BSE.nb +++ b/Notebooks/sf-BSE.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 744865, 13508] -NotebookOptionsPosition[ 739539, 13402] -NotebookOutlinePosition[ 739931, 13418] -CellTagsIndexPosition[ 739888, 13415] +NotebookDataLength[ 843853, 15194] +NotebookOptionsPosition[ 838609, 15089] +NotebookOutlinePosition[ 839004, 15105] 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