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updated manuscript

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Emmanuel Giner 2019-03-31 17:57:41 +02:00
parent 88b5e14eab
commit 261dad14fd
2 changed files with 17 additions and 9 deletions
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Manuscript/G2-srDFT.pdf
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Manuscript/G2-srDFT.tex
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@ -591,19 +591,27 @@ Regarding the wave function chosen to define the local range-separation paramete
%%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\
& exFCI+PBE-val & 117.2 & 119.4 & 120.3 &----- & \\ & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &----- & \\
\hline \hline
& exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\ & (FC)CCSD(T) & 103.9 & 113.6 & ----- & ----- & 120.5 \\
& exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\ & ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & ----- & ----- & \\
& ex (FC)CCSD(T)+PBE-val & 115.1 & 118.0 & ----- & ----- & \\
\hline
%%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
%%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\
\\ \\
\ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\ \ce{F2} & exFCI & 26.7 & ---- & ---- & ---- & ---- \\
\hline \hline
& exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\ %%%%%%%% & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
& exFCI+LDA-val & 31.1 & 37.5 & 38.8 & 38.8 & \\ & exFCI+LDA-val & 30.4 & ---- & ---- & ---- & \\
%%%%%%%% \hline
%%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
& exFCI+PBE -val & 33.1 & ---- & ---- & ---- & \\
\hline \hline
& exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\ %%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
& exFCI+PBE -val & 33.7 & 38.2 & 39.0 & 38.8 & \\ %%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\
\hline \hline
& exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\ & (FC)CCSD(T) & 25.7 & 34.4 & ----- & ----- & 38.8 \\
& exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\ & ex (FC)CCSD(T)+LDA-val & 29.2 & 36.5 & ----- & ----- & \\
& ex (FC)CCSD(T)+PBE-val & 31.5 & 37.1 & ----- & ----- & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}