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corrected excitation energies at w=0

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Pierre-Francois Loos 2020-04-12 11:01:45 +02:00
parent 9f79d657a0
commit 0ed66dcf65
2 changed files with 662 additions and 607 deletions
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FarDFT.nb
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Manuscript/FarDFT.tex
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@ -121,7 +121,7 @@
\begin{document}
\title{Weight Dependence of Local Exchange-Correlation Functionals: Double Excitations in Two-Electron Systems}
\title{Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems}
\author{Clotilde \surname{Marut}}
\affiliation{\LCPQ}
@ -591,13 +591,13 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
& & aug-cc-pVTZ & 37.61 & 37.04 & 37.28 & 29.34 \\
& & aug-cc-pVQZ & 37.32 & 37.14 & 37.27 & 29.34 \\
\\
S & & aug-cc-pVDZ & 38.40 & 27.35 & 23.54 & 26.60 \\
& & aug-cc-pVTZ & 39.21 & 27.42 & 23.62 & 26.67 \\
& & aug-cc-pVQZ & 39.78 & 27.42 & 23.62 & 26.67 \\
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 & VWN5 & aug-cc-pVDZ & 38.10 & 27.76 & 24.40 & 27.10 \\
& & aug-cc-pVTZ & 38.54 & 27.81 & 24.46 & 27.17 \\
& & aug-cc-pVQZ & 38.81 & 27.81 & 24.46 & 27.17 \\
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 & eVWN5 & aug-cc-pVDZ & 21.28 & 27.92 & 24.49 & 27.27 \\
& & aug-cc-pVTZ & 21.39 & 27.98 & 24.55 & 27.34 \\
@ -665,7 +665,7 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
\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 & \\
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 \\
@ -677,10 +677,11 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
B3 & LYP & & & & 5.55 \\
HF & LYP & & & & 6.68 \\
\hline
\mc{5}{l}{Accurate\fnm[1]} & 8.69 \\
\mc{5}{l}{Accurate\fnm[2]} & 8.69 \\
\end{tabular}
\end{ruledtabular}
\fnt[1]{FCI/aug-cc-pV5Z calculation performed with QUANTUM PACKAGE. \cite{QP2}}
\fnt[1]{KS calculation does not converge.}
\fnt[2]{FCI/aug-cc-pV5Z calculation performed with QUANTUM PACKAGE. \cite{QP2}}
\end{table}
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