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Merge branch 'master' of https://github.com/pfloos/srDFT_G2

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Pierre-Francois Loos 2019-03-29 16:38:10 +01:00
commit dc2255d730
3 changed files with 80 additions and 60 deletions
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22
Manuscript/C2_FC_CBS Normal file
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@ -0,0 +1,22 @@
C2 HF VQZ : -75.4418923288476
C2 FCI VQZ : -75.80245067
C2 HF V5Z : -75.4429634919803
C2 FCI V5Z : -75.80761254
Ecor V5Z : -0.3646490480197002
Ecor VQZ : -0.36055834115239804
Ecor CBS : -0.3689409371919517
C2 CBS : -75.81190442917224
C FCI VQZ : -37.78679899
C FCI V5Z : -37.78876692
C HF VQZ : -37.6882984013147
C HF V5Z : -37.6886428342691
Ecor V5Z : -0.10012408573089715
Ecor VQZ : -0.09850058868530454
Ecor CBS : -0.10182742689348612
C CBS : -37.79047026116259

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Manuscript/G2-srDFT.pdf
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118
Manuscript/G2-srDFT.tex
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@ -479,93 +479,91 @@ Regarding the wave function chosen to define the local range-separation paramete
\\ \\
\\ \\
\cline{3-6} \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{$E_{QZ5Z}^{\infty}$}
\\ \\
\\ \\
\hline \hline
\ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5)\fnm[1] \\ \ce{C2} & (FC)FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 144.9 \\
& FCIQMC+F12 & 142.3 & 145.3 & & & \\ & (FC)FCIQMC+F12 & 142.3 & 145.3 & & & \\
\hline \hline
& ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ & ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\
\hline \hline
& 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 & \\ & ex (FC)FCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\
\hline & ex (FC)FCI+PBE-val & 147.4 & 146.1 & 146.4 & 145.9 & \\
& ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\ & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\
& ex (FC)FCI+PBE -val & 147.4 & 146.1 & 146.4 & 145.9 & \\ %%%%%%%% \hline
\hline %%%%%%%% & ex (FC)FCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\
%%%%%%%% & exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\ %%%%%%%% & ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\
%%%%%%%% & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\ %%%%%%%% \hline
%%%%%%%% & exFCI+PBE-on-top& 142.7 & 142.7 & 145.3 & 144.9 & \\
\\ \\
\cline{3-6} \cline{3-6}
& & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ } & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ $E_{CQZC5Z}^{\infty}$ }
\\ \\
\\ \\
\hline \hline
& ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & \\ %%%%%%%% & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & 147.1 \\
\hline %%%%%%%% \hline
& ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\ %%%%%%%% & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\
& ex (FC)FCI+LDA-val & 141.3 & 145.6 & 146.5 & 146.4 & \\ %%%%%%%% & ex (FC)FCI+LDA-val & 141.3 & 145.6 & 146.5 & 146.4 & \\
\hline %%%%%%%% \hline
& ex (FC)FCI+PBE & 144.5 & 145.9 & 146.4 & 146.3 & \\ %%%%%%%% & 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+PBE -val & 145.2 & 145.9 & 146.4 & 146.3 & \\
\hline \hline
& ex FCI & 131.0 & 141.5 & 145.1 & 146.1 & \\ & ex FCI & 131.0 & 141.5 & 145.1 & 146.1 & 147.1 \\
\hline \hline
& ex FCI+LDA & 141.4 & 146.7 & 147.8 & 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 & \\ %%%%%%%% & ex FCI+LDA-val & 141.8 & 146.6 & 147.7 & 147.6 & \\
\hline \hline
& ex FCI+PBE & 145.1 & 147.0 & 147.7 & 147.5 & \\ & ex FCI+PBE & 145.1 & 147.0 & 147.7 & 147.5 & \\
& ex FCI+PBE -val & 145.7 & 147.0 & 147.6 & 147.5 & \\ %%%%%%%% & ex FCI+PBE-val & 145.7 & 147.0 & 147.6 & 147.5 & \\
\\ \\
\\ \\
& & \mc{4}{c}{Dunning's basis set} & & \mc{4}{c}{Dunning's basis set}
\\ \\
\cline{3-6} \cline{3-6}
Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Ref} Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$}
\\ \\
\\ \\
\ce{N2} & ex (FC)FCI & 201.1 & 217.1 & 223.5 & 225.7 & 228.5 \\ \ce{N2} & ex (FC)FCI & 201.1 & 217.1 & 223.5 & 225.7 & 227.8 \\
\\
\hline
& (FC)CCSD(T) & 199.9 & 216.3 & ----- & ----- & \\
\hline
& ex (FC)CCSD(T)+LDA & 214.7 & 221.9 & ----- & ----- & \\
& ex (FC)CCSD(T)+PBE & 223.4 & 224.3 & ----- & ----- & \\
\hline
& ex (FC)CCSD(T)+LDA-val & 216.3 & 224.8 & ----- & ----- & \\
& ex (FC)CCSD(T)+PBE-val & 225.9 & 226.7 & ----- & ----- & \\
\hline
\hline
& 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 \hline
& ex (FC)FCI+LDA-val & 217.9 & 225.9 & 228.0 & 228.6 & \\ & 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 & \\ & ex (FC)FCI+PBE-val & 227.7 & 227.8 & 228.3 & 228.5 & \\
& exFCI+PBE-on-top-val & 224.8 & 226.7 & 228.3 & 228.3 & \\
\hline \hline
\hline
& (FC)CCSD(T) & 199.9 & 216.3 & ----- & ----- & 227.4 \\
\hline
%%%%%%%%& ex (FC)CCSD(T)+LDA & 214.7 & 221.9 & ----- & ----- & \\
%%%%%%%%& ex (FC)CCSD(T)+PBE & 223.4 & 224.3 & ----- & ----- & \\
& ex (FC)CCSD(T)+LDA-val & 216.3 & 224.8 & ----- & ----- & \\
& ex (FC)CCSD(T)+PBE-val & 225.9 & 226.7 & ----- & ----- & \\
\hline
%%%%%%%%& ex (FC)FCI+LDA & 216.4 & 223.1 & 227.9 & 228.1 & \\
%%%%%%%%& ex (FC)FCI+PBE & 225.4 & 225.6 & 228.2 & 227.9 & \\
%%%%%%%% & exFCI+PBE-on-top& 222.3 & 224.6 & 227.7 & 227.7 & \\ %%%%%%%% & 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} \cline{3-6}
\\ & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{$E_{QZ5Z}^{\infty}$}
& & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ }
\\ \\
\\ \\
& ex (FC)FCI & 201.7 & 217.9 & 223.7 & 225.7 & \\ %%%%%%%% & ex (FC)FCI & 201.7 & 217.9 & 223.7 & 225.7 & 228.8 \\
%%%%%%%%\hline
%%%%%%%% & 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 & 228.3 & \\
%%%%%%%% & ex (FC)FCI+PBE-val & 227.5 & 227.7 & 228.4 & 228.0 & \\
\hline \hline
& ex (FC)FCI+LDA & 217.5 & 226.2 & 228.4 & 228.5 & \\ & ex FCI & 202.2 & 218.5 & 224.4 & 226.6 & 228.8 \\
& ex (FC)FCI+LDA-val & 218.5 & 226.3 & 228.4 & 228.0 & \\
\hline \hline
& ex (FC)FCI+PBE & 225.8 & 227.6 & 228.4 & 228.3 & \\ & ex FCI+LDA & 218.0 & 226.8 & 229.1 & 229.4 & \\
& ex (FC)FCI+PBE-val & 227.5 & 227.7 & 228.4 & 228.0 & \\ %%%%%%%% & ex FCI+LDA-val & 219.1 & 226.9 & 229.0 & 228.9 & \\
\hline \hline
& ex FCI & 202.2 & 218.5 & 224.4 & ----- & \\ & ex FCI+PBE & 226.4 & 228.2 & 229.1 & 229.2 & \\
\hline %%%%%%%% & ex FCI+PBE-val & 228.0 & 228.2 & 229.1 & 228.9 & \\
& ex FCI+LDA & 218.0 & 226.8 & 229.1 & ----- & \\
& ex FCI+LDA-val & 219.1 & 226.9 & 229.0 & ----- & \\
\hline
& ex FCI+PBE & 226.4 & 228.2 & 229.1 & ----- & \\
& ex FCI+PBE -val & 228.0 & 228.2 & 229.1 & ----- & \\
\\ \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
@ -585,15 +583,15 @@ Regarding the wave function chosen to define the local range-separation paramete
\cline{3-6} \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{Exp.}
\\ \\
\ce{O2} & exFCI & 105.3 & 114.6 & 118.0 &119.1 & 120.2\fnm[2] \\ \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.2\fnm[2] \\
\hline \hline
& exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ %%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\
& exFCI+LDA-val & 112.4 & 118.5 & 120.2 & 120.3 & \\ & exFCI+LDA-val & 112.4 & 118.4 & ----- &----- & \\
%%%%%%%%\hline
%%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\
& exFCI+PBE-val & 117.2 & 119.4 & ----- &----- & \\
\hline \hline
& exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
& exFCI+PBE -val & 117.2 & 119.4 & 120.4 &120.3 & \\
\hline
& 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 & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\ \ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\