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Pierre-Francois Loos 2020-04-09 15:01:00 +02:00
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FarDFT.nb
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Manuscript/FarDFT.bib
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@ -1,13 +1,24 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-04-09 12:04:38 +0200
%% Created for Pierre-Francois Loos at 2020-04-09 14:58:35 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{Burges_1995,
Author = {A. Burgers and D. Wintgen and J.-M. Rost},
Date-Added = {2020-04-09 14:56:36 +0200},
Date-Modified = {2020-04-09 14:58:33 +0200},
Doi = {10.1088/0953-4075/28/15/010},
Journal = {J. Phys. B: At. Mol. Opt. Phys.},
Pages = {3163--3183},
Title = {Highly doubly excited S states of the helium atom},
Volume = {28},
Year = {1995}}
@article{Woon_1994,
Author = {Woon, D. and Dunning, T. H.},
Date-Added = {2020-04-09 09:59:19 +0200},
@ -54,7 +65,9 @@
Publisher = {Zenodo},
Title = {numgrid: numerical integration grid for molecules},
Url = {https://github.com/dftlibs/numgrid},
Year = {2019}}
Year = {2019},
Bdsk-Url-1 = {https://github.com/dftlibs/numgrid},
Bdsk-Url-2 = {https://doi.org/10.5281/zenodo.2659208}}
@misc{QuAcK,
Author = {P. F. Loos},

65
Manuscript/FarDFT.tex
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@ -688,7 +688,7 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
\begin{table*}
\caption{
Excitation energies (in eV) associated with the lowest double excitation of \ce{H2} with $\RHH = 3.7$ bohr for various methods, combinations of xc functionals, and basis sets.
\label{tab:BigTab_H2}
\label{tab:BigTab_H2st}
}
\begin{ruledtabular}
\begin{tabular}{llccccc}
@ -709,14 +709,14 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
& & aug-cc-pVTZ & 5.53 & 5.76 & 5.56 & 5.72 \\
& & aug-cc-pVQZ & & & & \\
\\
GIC-S & & aug-cc-pVDZ & 10.54 & 5.61 & 8.47 & 5.56 \\
& & aug-cc-pVTZ & 10.53 & 5.61 & 8.47 & 5.56 \\
GIC-S & & aug-cc-pVDZ & 5.56 & 5.56 & 5.56 & 5.56 \\
& & aug-cc-pVTZ & 5.55 & 5.56 & 5.56 & 5.56 \\
\\
GIC-S & VWN5 & aug-cc-pVDZ & 10.67 & 5.59 & 8.55 & 5.53 \\
& & aug-cc-pVTZ & 10.67 & 5.59 & 8.55 & 5.52 \\
GIC-S & VWN5 & aug-cc-pVDZ & 5.59 & 5.53 & 5.57 & 5.53 \\
& & aug-cc-pVTZ & 5.58 & 5.53 & 5.57 & 5.52 \\
\\
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 \\
GIC-S & eVWN5 & aug-cc-pVDZ & 5.78 & 5.72 & 5.66 & 5.72 \\
& & aug-cc-pVTZ & 5.77 & 5.72 & 5.66 & 5.72 \\
\\
B & LYP & aug-cc-pVTZ & & & & 5.28 \\
B3 & LYP & aug-cc-pVTZ & & & & 5.55 \\
@ -731,6 +731,57 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
\end{table*}
%%% %%% %%% %%%
%%% TABLE I %%%
\begin{table*}
\caption{
Excitation energies (in hartree) associated with the lowest double excitation of \ce{He} for various methods, combinations of xc functionals, and basis sets.
\label{tab:BigTab_He}
}
\begin{ruledtabular}
\begin{tabular}{llccccc}
\mc{2}{c}{xc functional} & & \mc{2}{c}{GOK} \\
\cline{1-2} \cline{4-5}
exchange & correlation & Basis & $\ew{} = 0$ & $\ew{} = 1/2$ & LIM & MOM \\
\hline
HF & & d-aug-cc-pVDZ & 1.897 & 2.209 & 2.078 & 2.143 \\
& & d-aug-cc-pVTZ & 1.874 & 2.213 & 2.080 & 2.143 \\
& & d-aug-cc-pVQZ & 1.874 & 2.212 & 2.080 & 2.142 \\
\\
S & & d-aug-cc-pVDZ & 1.075 & 2.055 & 1.546 & 2.030 \\
& & d-aug-cc-pVTZ & 1.062 & 2.057 & 1.547 & 2.031 \\
& & d-aug-cc-pVQZ & 1.062 & 2.056 & 1.547 & 2.030 \\
\\
S & VWN5 & d-aug-cc-pVDZ & 1.172 & 2.102 & 1.612 & \\
& & d-aug-cc-pVTZ & 1.163 & & & \\
& & d-aug-cc-pVQZ & & & & \\
\\
S & eVWN5 & d-aug-cc-pVDZ & & & & \\
& & d-aug-cc-pVTZ & & & & \\
& & d-aug-cc-pVQZ & & & & \\
\\
GIC-S & & d-aug-cc-pVDZ & & & & \\
& & d-aug-cc-pVTZ & & & & \\
& & d-aug-cc-pVQZ & & & & \\
\\
GIC-S & VWN5 & d-aug-cc-pVDZ & & & & \\
& & d-aug-cc-pVTZ & & & & \\
& & d-aug-cc-pVQZ & & & & \\
\\
GIC-S & eVWN5 & d-aug-cc-pVDZ & & & & \\
& & d-aug-cc-pVTZ & & & & \\
& & d-aug-cc-pVQZ & & & & \\
\\
B & LYP & d-aug-cc-pVQZ & & & & \\
B3 & LYP & d-aug-cc-pVQZ & & & & \\
HF & LYP & d-aug-cc-pVQZ & & & & \\
\\
\mc{2}{l}{Exact} & & & & & 2.126\fnm[1] \\
\end{tabular}
\end{ruledtabular}
\fnt[1]{Reference \onlinecite{Burges_1995}}
\end{table*}
%%%%%%%%%%%%%%%%%%
%%% CONCLUSION %%%
%%%%%%%%%%%%%%%%%%