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updated Manuscript

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Emmanuel Giner 2019-03-27 16:36:44 +01:00
parent 1ceb42d8bf
commit 02be2ba740
2 changed files with 31 additions and 30 deletions
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Manuscript/G2-srDFT.tex
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@ -486,16 +486,16 @@ Regarding the wave function chosen to define the local range-separation paramete
\ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5)\fnm[1] \\
& FCIQMC+F12 & 142.3 & 145.3 & & & \\
\hline
& exFCI & 132.0 & 140.3 & 143.6 & 144.3 & \\
& ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\
\hline
& exFCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\
& exFCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\
& ex (FC)FCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\
& ex (FC)FCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\
\hline
& exFCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\
& exFCI+PBE -val & 147.4 & 146.1 & 146.4 & 145.9 & \\
& ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\
& ex (FC)FCI+PBE -val & 147.4 & 146.1 & 146.4 & 145.9 & \\
\hline
& exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\
& exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\
%%%%%%%% & exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\
%%%%%%%% & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\
\\
\cline{3-6}
& & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ }
@ -510,52 +510,53 @@ Regarding the wave function chosen to define the local range-separation paramete
& ex (FC)FCI+PBE & 144.5 & 145.9 & 146.4 & 146.3 & \\
& ex (FC)FCI+PBE -val & 145.2 & 145.9 & 146.4 & 146.3 & \\
& ex FC-FCI & 131.0 & 141.5 & 145.1 & ----- & \\
\hline
& ex FCI+LDA & 141.4 & 146.7 & 147.8 & ----- & \\
& ex FCI+LDA-val & 141.8 & 146.6 & 147.7 & ----- & \\
& ex FCI & 131.0 & 141.5 & 145.1 & 146.1 & \\
\hline
& ex FCI+PBE & 145.1 & 147.0 & 147.7 & ----- & \\
& ex FCI+PBE -val & 145.7 & 147.0 & 147.6 & ----- & \\
& ex FCI+LDA & 141.4 & 146.7 & 147.8 & 147.6 & \\
& ex FCI+LDA-val & 141.8 & 146.6 & 147.7 & 147.6 & \\
\hline
& ex FCI+PBE & 145.1 & 147.0 & 147.7 & 147.5 & \\
& ex FCI+PBE -val & 145.7 & 147.0 & 147.6 & 147.5 & \\
\\
\\
& & \mc{4}{c}{Dunning's basis set}
\\
\cline{3-6}
Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.}
Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Ref}
\\
\\
\ce{N2} & exFCI & 200.9 & 217.1 & 223.5 & 225.7 & 228.5\fnm[2] \\
\ce{N2} & ex (FC)FCI & 201.1 & 217.1 & 223.5 & 225.7 & 228.5 \\
\\
\hline
& exFCI+LDA & 216.3 & 223.1 & 227.9 & 227.9 & \\
& exFCI+LDA-val & 217.8 & 225.9 & 228.1 & 228.5 & \\
& ex (FC)FCI+LDA & 216.4 & 223.1 & 227.9 & 228.1 & \\
& ex (FC)FCI+PBE & 225.4 & 225.6 & 228.2 & 227.9 & \\
\hline
& exFCI+PBE & 225.3 & 225.6 & 228.2 & 227.9 & \\
& exFCI+PBE -val & 227.6 & 227.8 & 228.4 & 228.5 & \\
& ex (FC)FCI+LDA-val & 217.9 & 225.9 & 228.0 & 228.6 & \\
& ex (FC)FCI+PBE-val & 227.7 & 227.8 & 228.3 & 228.5 & \\
\hline
& exFCI+PBE-on-top& 222.3 & 224.6 & 227.7 & 227.7 & \\
& exFCI+PBE-on-top-val & 224.8 & 226.7 & 228.3 & 228.3 & \\
%%%%%%%% & exFCI+PBE-on-top& 222.3 & 224.6 & 227.7 & 227.7 & \\
%%%%%%%% & exFCI+PBE-on-top-val & 224.8 & 226.7 & 228.3 & 228.3 & \\
\cline{3-6}
\\
& & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ }
\\
\\
& ex (FC)FCI & 201.6 & 217.9 & 223.7 & 226.0 & \\
& ex (FC)FCI & 201.7 & 217.9 & 223.7 & 225.7 & \\
\hline
& ex (FC)FCI+LDA & 217.4 & 226.2 & 228.4 & 228.7 & \\
& ex (FC)FCI+LDA-val & 218.7 & 226.3 & 228.5 & 228.7 & \\
& ex (FC)FCI+LDA & 217.5 & 226.2 & 228.4 & 228.5 & \\
& ex (FC)FCI+LDA-val & 218.5 & 226.3 & 228.4 & 228.0 & \\
\hline
& ex (FC)FCI+PBE & 225.8 & 227.6 & 228.4 & 228.6 & \\
& ex (FC)FCI+PBE -val & 228.0 & 227.8 & 228.5 & 228.6 & \\
& ex (FC)FCI+PBE & 225.8 & 227.6 & 228.4 & 228.3 & \\
& ex (FC)FCI+PBE-val & 227.5 & 227.7 & 228.4 & 228.0 & \\
\hline
& ex FCI & 202.0 & 218.5 & 224.3 & 227.1 & \\
& ex FCI & 202.2 & 218.5 & 224.4 & ----- & \\
\hline
& ex FCI+LDA & 217.8 & 226.8 & 229.0 & 229.9 & \\
& ex FCI+LDA-val & 218.8 & 226.9 & 229.0 & 229.9 & \\
& ex FCI+LDA & 218.0 & 226.8 & 229.1 & ----- & \\
& ex FCI+LDA-val & 219.1 & 226.9 & 229.0 & ----- & \\
\hline
& ex FCI+PBE & 226.2 & 228.2 & 229.0 & 229.3 & \\
& ex FCI+PBE -val & 227.8 & 228.2 & 229.0 & 229.2 & \\
& ex FCI+PBE & 226.4 & 228.2 & 229.1 & ----- & \\
& ex FCI+PBE -val & 228.0 & 228.2 & 229.1 & ----- & \\
\\
\end{tabular}
\end{ruledtabular}