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Pierre-Francois Loos 2021-01-16 13:48:36 +01:00
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Manuscript/sfBSE.tex
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@ -612,9 +612,9 @@ there is an increase of the exact exchange in the functional. As noticed in \cit
\begin{squeezetable}
\begin{table*}
\caption{
Excitation energies (in eV) with respect to the $^1S(1s^2 2s^2)$ singlet ground state of \ce{Be} obtained for various methods with the 6-31G and aug-cc-pVQZ basis.
Excitation energies (in eV) with respect to the $^1S(1s^2 2s^2)$ singlet ground state of \ce{Be} obtained for various methods with the 6-31G and aug-cc-pVQZ basis sets.
All the spin-flip calculations have been performed with a UHF reference.
The $\expval{S^2}$ value of each state is reported in parenthesis when available.
The $\expval{S^2}$ value associated with each state is reported in parenthesis (when available).
\label{tab:Be}}
\begin{ruledtabular}
\begin{tabular}{lcccccccccc}
@ -625,27 +625,34 @@ there is an increase of the exact exchange in the functional. As noticed in \cit
& $^1S(1s^2 2s^2)$ & $^3P(1s^2 2s^1 2p^1)$ & $^1P(1s^2 2s^1 2p^1)$
& $^3P(1s^22 p^2)$ & $^1D(1s^22p^2)$ \\
\hline
SF-TD-BLYP\fnm[1] & () & 3.210() & 3.210() & 6.691() & 7.598() & & & & & \\
SF-TD-B3LYP\fnm[1] & () & 3.332() & 4.275() & 6.864() & 7.762() & & & & & \\
SF-TD-BH\&HLYP\fnm[1] & () & 2.874() & 4.922() & 7.112() & 8.188() & & & & & \\
SF-CIS\fnm[2] & () & 2.111() & 6.036() & 7.480() & 8.945() & & & & & \\
SF-BSE@{\GOWO} & () & 2.399() & 6.191() & 7.792() & 9.373()
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)
& () & () & () & () & () \\
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)
& (0.021) & 2.286(1.994) & 5.181(0.187) & 6.481(1.000) & 7.195(0.719) \\
SF-BSE@{\evGW} & () & 2.407() & 6.199() & 7.788() & 9.388() & & & & & \\
SF-BSE@{\qsGW} & () & 2.376() & 6.241() & 7.668() & 9.417() & & & & & \\
SF-dBSE@{\GOWO} & & 2.363 & 6.263 & 7.824 & 9.424 & & & & & \\
SF-dBSE@{\evGW} & & 2.369 & 6.273 & 7.820 & 9.441 & & & & & \\
SF-dBSE@{\qsGW} & & 2.335 & 6.317 & 7.689 & 9.470 & & & & & \\
SF-ADC(2)-s\fnm[2] & & 2.433 & 6.255 & 7.745 & 9.047 & & & & & \\
SF-ADC(2)-x\fnm[2] & & 2.866 & 6.581 & 7.664 & 8.612 & & & & & \\
SF-ADC(3)\fnm[2] & & 2.863 & 6.579 & 7.658 & 8.618 & & & & & \\
FCI\fnm[3] & (0.000) & 2.862(2.000) & 6.577(0.000) & 7.669(2.000) & 8.624(0.000)
& (0.000) & & 5.277(0.000) & & 7.113(0.000) \\
SF-BSE@{\evGW} & (0.004) & 2.407(1.999) & 6.199(0.023) & 7.788(1.000) & 9.388(0.013) \\
\alert{SF-BSE@{\qsGW}} & (0.102) & 2.532(2.000) & 6.241(1.873) & 7.668(1.000) & 9.417(0.217) \\
SF-dBSE@{\GOWO} & & 2.363 & 6.263 & 7.824 & 9.424
& & & & & \\
SF-dBSE@{\evGW} & & 2.369 & 6.273 & 7.820 & 9.441 \\
SF-dBSE@{\qsGW} & & 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]{Value in the 6-31G basis taken from Ref.~\onlinecite{Casanova_2020}.}
\fnt[2]{Value in the 6-31G basis taken from Ref.~\onlinecite{Krylov_2001a}.}
\fnt[3]{This work.}
\end{table*}
\end{squeezetable}
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