PTEROSOR/sfBSE
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

qsGW for Be

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-02-24 22:37:04 +01:00
parent dd77928968
commit bab006b758
1 changed files with 6 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
Manuscript/sfBSE.tex
View File

@ -808,27 +808,25 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to
\begin{ruledtabular}
\begin{tabular}{llllll}
& \mc{5}{c}{Excitation energies (eV)} \\
% & \mc{5}{c}{6-31G} & \mc{5}{c}{aug-cc-pVQZ} \\
\cline{2-6} %\cline{7-11}
\cline{2-6}
Method & $^1S(1s^2 2s^2)$ & $^3P(1s^2 2s^1 2p^1)$ & $^1P(1s^2 2s^1 2p^1)$
& $^3P(1s^22 p^2)$ & $^1D(1s^22p^2)$ \\
% & $^1S(1s^2 2s^2)$ & $^3P(1s^2 2s^1 2p^1)$ & $^1P(1s^2 2s^1 2p^1)$
% & $^3P(1s^22 p^2)$ & $^1D(1s^22p^2)$ \\
\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) \\
\alert{SF-TD-CAM-B3LYP}\fnm[1] & (0.001) & 3.186(1.960) & 4.554(0.043) & 7.020(1.000) & 7.933(0.008) \\
\alert{SF-TD-CAM-B3LYP} & (0.001) & 3.186(1.960) & 4.554(0.043) & 7.020(1.000) & 7.933(0.008) \\
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) \\
\alert{SF-BSE@ev$GW$} & (0.004) & 2.407(1.999) & 6.199(0.023) & 7.788(1.000) & 9.388(0.013) \\
\alert{SF-BSE@qs$GW$} & (0.057) & 2.376(1.963) & 6.241(0.048) & 7.668(1.000) & 9.417(0.004) \\
SF-dBSE@{\GOWO} & & 2.363 & 6.263 & 7.824 & 9.424 \\
\alert{SF-dBSE@ev$GW$} & & 2.369 & 6.273 & 7.820 & 9.441 \\
\alert{SF-dBSE@ev$GW$} & & 2.369 & 6.273 & 7.820 & 9.441 \\
\alert{SF-dBSE@qs$GW$} & & 2.335 & 6.317 & 7.689 & 9.470 \\
SF-ADC(2)-s & & 2.433 & 6.255 & 7.745 & 9.047 \\
SF-ADC(2)-x & & 2.866 & 6.581 & 7.664 & 8.612 \\
SF-ADC(3) & & 2.863 & 6.579 & 7.658 & 8.618 \\
FCI\fnm[2] & (0.000) & 2.862(2.000) & 6.577(0.000) & 7.669(2.000) & 8.624(0.000) \\
% & (0.000) & 2.718(2.000) & 5.277(0.000) & 6.450(2.000) & 7.114(0.000) \\
\end{tabular}
\end{ruledtabular}
\fnt[1]{Excitation energies taken from Ref.~\onlinecite{Casanova_2020}.}