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H2 stretch MOM

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Pierre-Francois Loos 2020-04-08 22:34:15 +02:00
parent 252ba4ec5b
commit ffdd3d89b9
1 changed files with 7 additions and 3 deletions
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Manuscript/FarDFT.tex
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@ -675,7 +675,7 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
& & aug-cc-pVTZ & 28.90 & 27.16 & 27.64 & 27.34 \\
& & aug-cc-pVQZ & 28.89 & 27.16 & 27.65 & 27.34 \\
\\
B88 & LYP & aug-mcc-pV8Z\fnm[1] & & & & 28.42\fnm[2] \\
B & LYP & aug-mcc-pV8Z\fnm[1] & & & & 28.42\fnm[2] \\
B3 & LYP & aug-mcc-pV8Z\fnm[1] & & & & 27.77\fnm[2] \\
HF & LYP & aug-mcc-pV8Z\fnm[1] & & & & 29.18\fnm[2] \\
HF & & aug-mcc-pV8Z\fnm[1] & & & & 28.65\fnm[2] \\
@ -701,8 +701,8 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
\cline{1-2} \cline{4-5}
exchange & correlation & Basis & $\ew{} = 0$ & $\ew{} = 1/2$ & LIM & MOM \\
\hline
HF & & aug-cc-pVDZ & 19.08 & 6.58 & 12.92 & \\
& & aug-cc-pVTZ & 19.09 & 6.59 & 12.92 & \\
HF & & aug-cc-pVDZ & 19.08 & 6.58 & 12.92 & 6.52 \\
& & aug-cc-pVTZ & 19.09 & 6.59 & 12.92 & 6.52 \\
\\
S & & aug-cc-pVDZ & 5.31 & 5.60 & 5.46 & 5.56 \\
& & aug-cc-pVTZ & 5.31 & 5.60 & 5.46 & 5.56 \\
@ -723,6 +723,10 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
GIC-S & eVWN5 & aug-cc-pVDZ & 10.86 & 5.77 & 8.64 & 5.72 \\
& & aug-cc-pVTZ & 10.86 & 5.77 & 8.64 & 5.72 \\
\\
B & LYP & aug-cc-pVTZ & & & & 5.28 \\
B3 & LYP & aug-cc-pVTZ & & & & 5.55 \\
HF & LYP & aug-cc-pVTZ & & & & 6.68 \\
\\
% HF & FCI & aug-cc-pVDZ & & & & 8.78 \\
% HF & FCI & aug-cc-pVTZ & & & & 8.71 \\
% HF & FCI & aug-cc-pVQZ & & & & 8.70 \\