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updated manusript

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eginer 2019-04-01 14:04:58 +02:00
parent 12a2384d5c
commit 73411105be
2 changed files with 5 additions and 3 deletions
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Manuscript/G2-srDFT.pdf
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Manuscript/G2-srDFT.tex
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@ -598,13 +598,15 @@ Regarding the wave function chosen to define the local range-separation paramete
%%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\ %%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
%%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\ %%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\
\\ \\
\ce{F2} & exFCI & 26.7 & ---- & ---- & ---- & ---- \\ Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$}
\\
\ce{F2} & exFCI & 26.7 & 35.1 & 37.1 & 38.0 & 39.0 \\
\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 & 30.4 & ---- & ---- & ---- & \\ & exFCI+LDA-val & 30.4 & 37.2 & 38.4 & 38.9 & \\
%%%%%%%% \hline %%%%%%%% \hline
%%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\ %%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
& exFCI+PBE -val & 33.1 & ---- & ---- & ---- & \\ & exFCI+PBE -val & 33.1 & 37.9 & 38.5 & 38.9 & \\
\hline \hline
%%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\ %%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
%%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\ %%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\