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updated H2 results

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Pierre-Francois Loos 2020-05-04 13:22:24 +02:00
parent a4cba166c0
commit 8b4ea9b4f4
1 changed files with 46 additions and 46 deletions
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Manuscript/FarDFT.tex
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@ -892,41 +892,41 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
\cline{1-2} \cline{4-5}
\tabc{x} & \tabc{c} & Basis & $\ew{} = 0$ & $\ew{} = 1/3$ & LIM & MOM \\
\hline
HF & & aug-cc-pVDZ & 38.52 & 30.86 & 34.00 & 28.65 \\
& & aug-cc-pVTZ & 38.58 & 35.82 & 35.80 & 28.65 \\
& & aug-cc-pVQZ & 39.12 & 35.94 & 35.82 & 28.65 \\
HF & & aug-cc-pVDZ & 35.59 & 33.33 & 34.00 & 28.65 \\
& & aug-cc-pVTZ & 35.01 & 33.51 & 35.80 & 28.65 \\
& & aug-cc-pVQZ & 34.66 & 33.54 & 35.82 & 28.65 \\
\\
HF & VWN5 & aug-cc-pVDZ & 37.83 & 31.19 & 34.91 & 29.17 \\
& & aug-cc-pVTZ & 37.35 & 36.98 & 37.23 & 29.17 \\
& & aug-cc-pVQZ & 37.07 & 37.07 & 37.21 & 29.17 \\
HF & VWN5 & aug-cc-pVDZ & 37.83 & 33.86 & 34.91 & 29.17 \\
& & aug-cc-pVTZ & 37.61 & 33.99 & 37.23 & 29.17 \\
& & aug-cc-pVQZ & 37.07 & 34.01 & 37.21 & 29.17 \\
\\
HF & eVWN5 & aug-cc-pVDZ & 38.09 & 31.35 & 35.00 & 29.34 \\
& & aug-cc-pVTZ & 37.61 & 37.04 & 37.28 & 29.34 \\
& & aug-cc-pVQZ & 37.32 & 37.14 & 37.27 & 29.34 \\
HF & eVWN5 & aug-cc-pVDZ & 38.09 & 34.00 & 35.00 & 29.34 \\
& & aug-cc-pVTZ & 37.61 & 34.13 & 37.28 & 29.34 \\
& & aug-cc-pVQZ & 37.32 & 34.14 & 37.27 & 29.34 \\
\\
S & & aug-cc-pVDZ & 19.44 & 27.35 & 23.54 & 26.60 \\
& & aug-cc-pVTZ & 19.47 & 27.42 & 23.62 & 26.67 \\
& & aug-cc-pVQZ & 19.41 & 27.42 & 23.62 & 26.67 \\
S & & aug-cc-pVDZ & 19.44 & 28.00 & 23.54 & 26.60 \\
& & aug-cc-pVTZ & 19.47 & 28.11 & 23.62 & 26.67 \\
& & aug-cc-pVQZ & 19.41 & 28.13 & 23.62 & 26.67 \\
\\
S & VWN5 & aug-cc-pVDZ & 21.04 & 27.76 & 24.40 & 27.10 \\
& & aug-cc-pVTZ & 21.14 & 27.81 & 24.46 & 27.17 \\
& & aug-cc-pVQZ & 21.13 & 27.81 & 24.46 & 27.17 \\
S & VWN5 & aug-cc-pVDZ & 21.04 & 28.49 & 24.40 & 27.10 \\
& & aug-cc-pVTZ & 21.14 & 28.58 & 24.46 & 27.17 \\
& & aug-cc-pVQZ & 21.13 & 28.59 & 24.46 & 27.17 \\
\\
S & eVWN5 & aug-cc-pVDZ & 21.28 & 27.92 & 24.49 & 27.27 \\
& & aug-cc-pVTZ & 21.39 & 27.98 & 24.55 & 27.34 \\
& & aug-cc-pVQZ & 21.38 & 27.97 & 24.55 & 27.34 \\
S & eVWN5 & aug-cc-pVDZ & 21.28 & 28.64 & 24.49 & 27.27 \\
& & aug-cc-pVTZ & 21.39 & 28.74 & 24.55 & 27.34 \\
& & aug-cc-pVQZ & 21.38 & 28.75 & 24.55 & 27.34 \\
\\
CC-S & & aug-cc-pVDZ & 26.83 & 26.51 & 26.53 & 26.60 \\
& & aug-cc-pVTZ & 26.88 & 26.59 & 26.61 & 26.67 \\
& & aug-cc-pVQZ & 26.82 & 26.60 & 26.62 & 26.67 \\
CC-S & & aug-cc-pVDZ & 26.83 & 29.29 & 26.53 & 26.60 \\
& & aug-cc-pVTZ & 26.88 & 29.41 & 26.61 & 26.67 \\
& & aug-cc-pVQZ & 26.82 & 29.43 & 26.62 & 26.67 \\
\\
CC-S & VWN5 & aug-cc-pVDZ & 28.54 & 26.94 & 27.48 & 27.10 \\
& & aug-cc-pVTZ & 28.66 & 27.00 & 27.56 & 27.17 \\
& & aug-cc-pVQZ & 28.64 & 27.00 & 27.56 & 27.17 \\
CC-S & VWN5 & aug-cc-pVDZ & 28.54 & 29.85 & 27.48 & 27.10 \\
& & aug-cc-pVTZ & 28.66 & 29.96 & 27.56 & 27.17 \\
& & aug-cc-pVQZ & 28.64 & 29.97 & 27.56 & 27.17 \\
\\
CC-S & eVWN5 & aug-cc-pVDZ & 28.78 & 27.10 & 27.56 & 27.27 \\
& & aug-cc-pVTZ & 28.90 & 27.16 & 27.64 & 27.34 \\
& & aug-cc-pVQZ & 28.89 & 27.16 & 27.65 & 27.34 \\
CC-S & eVWN5 & aug-cc-pVDZ & 28.78 & 29.99 & 27.56 & 27.27 \\
& & aug-cc-pVTZ & 28.90 & 30.10 & 27.64 & 27.34 \\
& & aug-cc-pVQZ & 28.89 & 30.11 & 27.65 & 27.34 \\
\hline
B & LYP & aug-mcc-pV8Z & & & & 28.42 \\
B3 & LYP & aug-mcc-pV8Z & & & & 27.77 \\
@ -990,21 +990,21 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
\cline{1-2} \cline{3-4}
\tabc{x} & \tabc{c} & $\ew{} = 0$ & $\ew{} = 1/3$ & LIM & MOM \\
\hline
HF & & 19.09 & 6.59 & 12.92 & 6.52 \\
HF & VWN5 & 19.40 & 6.54 & 13.02 & 6.49 \\
HF & eVWN5 & 19.59 & 6.72 & 13.11 & \fnm[1] \\
S & & 5.31 & 5.60 & 5.46 & 5.56 \\
S & VWN5 & 5.34 & 5.57 & 5.46 & 5.52 \\
S & eVWN5 & 5.53 & 5.76 & 5.56 & 5.72 \\
CC-S & & 5.55 & 5.56 & 5.56 & 5.56 \\
CC-S & VWN5 & 5.58 & 5.53 & 5.57 & 5.52 \\
CC-S & eVWN5 & 5.77 & 5.72 & 5.66 & 5.72 \\
HF & & 19.09 & 6.59* & 12.92 & 6.52 \\
HF & VWN5 & 19.40 & 6.54* & 13.02 & 6.49 \\
HF & eVWN5 & 19.59* & 6.72* & 13.11 & \fnm[1] \\
S & & 5.31 & 5.60* & 5.46 & 5.56 \\
S & VWN5 & 5.34 & 5.57* & 5.46 & 5.52 \\
S & eVWN5 & 5.53* & 5.76* & 5.56 & 5.72 \\
CC-S & & 5.55 & 5.56* & 5.56 & 5.56 \\
CC-S & VWN5 & 5.58 & 5.53* & 5.57 & 5.52 \\
CC-S & eVWN5 & 5.77* & 5.72* & 5.66 & 5.72 \\
\hline
B & LYP & & & & 5.28 \\
B3 & LYP & & & & 5.55 \\
HF & LYP & & & & 6.68 \\
\hline
\mc{2}{l}{srLDA ($\mu = 0.4$) \fnm[2]} & 6.39 & 6.55 & 6.47 & \\
\mc{2}{l}{srLDA ($\mu = 0.4$) \fnm[2]} & 6.39 & & 6.47 & \\
\hline
\mc{5}{l}{Accurate\fnm[3]} & 8.69 \\
\end{tabular}
@ -1054,15 +1054,15 @@ Excitation energies (in hartree) associated with the lowest double excitation of
\cline{1-2} \cline{3-4}
\tabc{x} & \tabc{c} & $\ew{} = 0$ & $\ew{} = 1/3$ & LIM & MOM \\
\hline
HF & & 1.874 & 2.212 & 2.080 & 2.142 \\
HF & VWN5 & 1.988 & 2.260 & 2.153 & 2.193 \\
HF & eVWN5 & 2.000 & 2.264 & 2.156 & 2.196 \\
S & & 1.062 & 2.056 & 1.547 & 2.030 \\
S & VWN5 & 1.163 & 2.104 & 1.612 & 2.079 \\
S & eVWN5 & 1.174 & 2.108 & 1.615 & 2.083 \\
CC-S & & 1.996 & 2.044 & 1.988 & 2.030 \\
CC-S & VWN5 & 2.107 & 2.097 & 2.060 & 2.079 \\
CC-S & eVWN5 & 2.118 & 2.100 & 2.063 & 2.083 \\
HF & & 1.874 & 2.212* & 2.080 & 2.142 \\
HF & VWN5 & 1.988 & 2.260* & 2.153 & 2.193 \\
HF & eVWN5 & 2.000* & 2.264* & 2.156 & 2.196* \\
S & & 1.062 & 2.056* & 1.547 & 2.030 \\
S & VWN5 & 1.163 & 2.104* & 1.612 & 2.079 \\
S & eVWN5 & 1.174* & 2.108* & 1.615 & 2.083* \\
CC-S & & 1.996 & 2.044* & 1.988 & 2.030 \\
CC-S & VWN5 & 2.107 & 2.097* & 2.060 & 2.079 \\
CC-S & eVWN5 & 2.118* & 2.100* & 2.063 & 2.083* \\
\hline
B & LYP & & & & 2.147 \\
B3 & LYP & & & & 2.150 \\