Cxw
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%% This BibTeX bibliography file was created using BibDesk.
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%% This BibTeX bibliography file was created using BibDesk.
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%% http://bibdesk.sourceforge.net/
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%% http://bibdesk.sourceforge.net/
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%% Created for Pierre-Francois Loos at 2020-04-09 12:04:38 +0200
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%% Created for Pierre-Francois Loos at 2020-04-09 14:58:35 +0200
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%% Saved with string encoding Unicode (UTF-8)
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%% Saved with string encoding Unicode (UTF-8)
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@article{Burges_1995,
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Author = {A. Burgers and D. Wintgen and J.-M. Rost},
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Date-Added = {2020-04-09 14:56:36 +0200},
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Date-Modified = {2020-04-09 14:58:33 +0200},
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Doi = {10.1088/0953-4075/28/15/010},
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Journal = {J. Phys. B: At. Mol. Opt. Phys.},
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Pages = {3163--3183},
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Title = {Highly doubly excited S states of the helium atom},
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Volume = {28},
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Year = {1995}}
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@article{Woon_1994,
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@article{Woon_1994,
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Author = {Woon, D. and Dunning, T. H.},
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Author = {Woon, D. and Dunning, T. H.},
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Date-Added = {2020-04-09 09:59:19 +0200},
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Date-Added = {2020-04-09 09:59:19 +0200},
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@ -54,7 +65,9 @@
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Publisher = {Zenodo},
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Publisher = {Zenodo},
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Title = {numgrid: numerical integration grid for molecules},
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Title = {numgrid: numerical integration grid for molecules},
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Url = {https://github.com/dftlibs/numgrid},
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Url = {https://github.com/dftlibs/numgrid},
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Year = {2019}}
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Year = {2019},
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Bdsk-Url-1 = {https://github.com/dftlibs/numgrid},
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Bdsk-Url-2 = {https://doi.org/10.5281/zenodo.2659208}}
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@misc{QuAcK,
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@misc{QuAcK,
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Author = {P. F. Loos},
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Author = {P. F. Loos},
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@ -688,7 +688,7 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
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\begin{table*}
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\begin{table*}
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\caption{
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\caption{
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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.
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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.
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\label{tab:BigTab_H2}
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\label{tab:BigTab_H2st}
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}
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}
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\begin{ruledtabular}
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\begin{ruledtabular}
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\begin{tabular}{llccccc}
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\begin{tabular}{llccccc}
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@ -709,14 +709,14 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
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& & aug-cc-pVTZ & 5.53 & 5.76 & 5.56 & 5.72 \\
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& & aug-cc-pVTZ & 5.53 & 5.76 & 5.56 & 5.72 \\
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& & aug-cc-pVQZ & & & & \\
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& & aug-cc-pVQZ & & & & \\
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\\
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\\
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GIC-S & & aug-cc-pVDZ & 10.54 & 5.61 & 8.47 & 5.56 \\
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GIC-S & & aug-cc-pVDZ & 5.56 & 5.56 & 5.56 & 5.56 \\
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& & aug-cc-pVTZ & 10.53 & 5.61 & 8.47 & 5.56 \\
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& & aug-cc-pVTZ & 5.55 & 5.56 & 5.56 & 5.56 \\
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\\
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\\
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GIC-S & VWN5 & aug-cc-pVDZ & 10.67 & 5.59 & 8.55 & 5.53 \\
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GIC-S & VWN5 & aug-cc-pVDZ & 5.59 & 5.53 & 5.57 & 5.53 \\
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& & aug-cc-pVTZ & 10.67 & 5.59 & 8.55 & 5.52 \\
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& & aug-cc-pVTZ & 5.58 & 5.53 & 5.57 & 5.52 \\
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\\
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\\
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GIC-S & eVWN5 & aug-cc-pVDZ & 10.86 & 5.77 & 8.64 & 5.72 \\
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GIC-S & eVWN5 & aug-cc-pVDZ & 5.78 & 5.72 & 5.66 & 5.72 \\
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& & aug-cc-pVTZ & 10.86 & 5.77 & 8.64 & 5.72 \\
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& & aug-cc-pVTZ & 5.77 & 5.72 & 5.66 & 5.72 \\
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\\
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\\
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B & LYP & aug-cc-pVTZ & & & & 5.28 \\
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B & LYP & aug-cc-pVTZ & & & & 5.28 \\
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B3 & LYP & aug-cc-pVTZ & & & & 5.55 \\
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B3 & LYP & aug-cc-pVTZ & & & & 5.55 \\
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@ -731,6 +731,57 @@ Excitation energies (in eV) associated with the lowest double excitation of \ce{
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\end{table*}
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\end{table*}
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%%% %%% %%% %%%
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%%% %%% %%% %%%
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%%% TABLE I %%%
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\begin{table*}
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\caption{
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Excitation energies (in hartree) associated with the lowest double excitation of \ce{He} for various methods, combinations of xc functionals, and basis sets.
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\label{tab:BigTab_He}
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}
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\begin{ruledtabular}
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\begin{tabular}{llccccc}
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\mc{2}{c}{xc functional} & & \mc{2}{c}{GOK} \\
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\cline{1-2} \cline{4-5}
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exchange & correlation & Basis & $\ew{} = 0$ & $\ew{} = 1/2$ & LIM & MOM \\
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\hline
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HF & & d-aug-cc-pVDZ & 1.897 & 2.209 & 2.078 & 2.143 \\
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& & d-aug-cc-pVTZ & 1.874 & 2.213 & 2.080 & 2.143 \\
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& & d-aug-cc-pVQZ & 1.874 & 2.212 & 2.080 & 2.142 \\
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\\
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S & & d-aug-cc-pVDZ & 1.075 & 2.055 & 1.546 & 2.030 \\
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& & d-aug-cc-pVTZ & 1.062 & 2.057 & 1.547 & 2.031 \\
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& & d-aug-cc-pVQZ & 1.062 & 2.056 & 1.547 & 2.030 \\
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\\
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S & VWN5 & d-aug-cc-pVDZ & 1.172 & 2.102 & 1.612 & \\
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& & d-aug-cc-pVTZ & 1.163 & & & \\
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& & d-aug-cc-pVQZ & & & & \\
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\\
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S & eVWN5 & d-aug-cc-pVDZ & & & & \\
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& & d-aug-cc-pVTZ & & & & \\
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& & d-aug-cc-pVQZ & & & & \\
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\\
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GIC-S & & d-aug-cc-pVDZ & & & & \\
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& & d-aug-cc-pVTZ & & & & \\
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& & d-aug-cc-pVQZ & & & & \\
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\\
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GIC-S & VWN5 & d-aug-cc-pVDZ & & & & \\
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& & d-aug-cc-pVTZ & & & & \\
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& & d-aug-cc-pVQZ & & & & \\
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\\
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GIC-S & eVWN5 & d-aug-cc-pVDZ & & & & \\
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& & d-aug-cc-pVTZ & & & & \\
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& & d-aug-cc-pVQZ & & & & \\
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\\
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B & LYP & d-aug-cc-pVQZ & & & & \\
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B3 & LYP & d-aug-cc-pVQZ & & & & \\
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HF & LYP & d-aug-cc-pVQZ & & & & \\
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\\
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\mc{2}{l}{Exact} & & & & & 2.126\fnm[1] \\
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\end{tabular}
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\end{ruledtabular}
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\fnt[1]{Reference \onlinecite{Burges_1995}}
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\end{table*}
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%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%
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%%% CONCLUSION %%%
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%%% CONCLUSION %%%
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%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%
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