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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}, diff --git a/Manuscript/FarDFT.tex b/Manuscript/FarDFT.tex index 4cd204f..94d74c6 100644 --- a/Manuscript/FarDFT.tex +++ b/Manuscript/FarDFT.tex @@ -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 %%% %%%%%%%%%%%%%%%%%%