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Pierre-Francois Loos 2021-02-26 16:15:11 +01:00
parent b3ff8d9044
commit 28edafb7c1
2 changed files with 4 additions and 6 deletions
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4
Manuscript/sfBSE-SI.tex
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@ -504,10 +504,8 @@ $4.$ & $0 .3189$ & $0 .8867$ & $0 .3328$ & $0 .2172$ & $0 .9453$ & $0 \
\vspace{0.025\linewidth}
\\
\includegraphics[width=0.45\linewidth]{H2_LC_wPBE08}
\vspace{0.025\linewidth}
\includegraphics[width=0.45\linewidth]{H2_dBSE}
\hspace{0.05\linewidth}
\includegraphics[width=0.45\linewidth]{H2_dBSE}
\caption{
Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{F}\,{}^1\Sigma_g^+$ (blue) states of \ce{H2} obtained with the cc-pVQZ basis at the (SF-)TD-B3LYP (top), (SF-) TD-BLYP (middle), and (SF-)dBSE (bottom) levels of theory.
The reference EOM-CCSD excitation energies are represented as solid lines, while the results obtained with and without spin-flip are represented as dashed and dotted lines, respectively.

6
Manuscript/sfBSE.tex
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@ -821,10 +821,10 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to
\hline
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) \\
SF-TD-BH\&HLYP\fnm[1] & (0.000) & 2.874(1.981) & 4.922(0.023) & 7.112(1.000) & 8.188(0.002) \\
\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) \\
\alert{SF-BSE@ev$GW$} & (0.004) & 2.407(1.999) & 6.199(0.023) & 7.788(1.000) & 9.388(0.013) \\
@ -988,10 +988,10 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels.
Method & $1\,{}^3B_{1g}$ & $1\,{}^1B_{1g}$ & $2\,{}^1A_{g}$ \\
\hline
SF-TD-B3LYP\fnm[1] & $1.750$ & $2.260$ & $4.094$ \\
SF-TD-BH\&HLYP\fnm[1] & $1.583$ & $2.813$ & $4.528$ \\
\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] & $1.654$ & $3.416$ & $4.360$ \\
EOM-SF-CCSD(fT)\fnm[3] & $1.516$ & $3.260$ & $4.205$ \\
@ -1023,10 +1023,10 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels.
Method & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\
\hline
SF-TD-B3LYP\fnm[1] & $-0.020$ & $0.547$ & $0.486$ \\
SF-TD-BH\&HLYP\fnm[1] & $0.048$ & $1.465$ & $1.282$ \\
\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] & $0.369$ & $1.824$ & $2.143$ \\
EOM-SF-CCSD(fT)\fnm[3] & $0.163$ & $1.530$ & $1.921$ \\