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Pierre-Francois Loos 2021-01-17 10:06:31 +01:00
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Manuscript/sfBSE.bib
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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2021-01-17 09:52:25 +0100
%% Created for Pierre-Francois Loos at 2021-01-17 10:06:24 +0100
%% Saved with string encoding Unicode (UTF-8)
@article{Barca_2014,
author = {G. M. J. Barca and A. T. B. Gilbert and P. M. W. Gill},
date-added = {2021-01-17 10:05:12 +0100},
date-modified = {2021-01-17 10:05:12 +0100},
doi = {10.1063/1.4896182},
journal = {J. Chem. Phys.},
pages = {111104},
title = {{Hartree--Fock} description of excited states of {H2}},
volume = {141},
year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4896182}}
@article{Vuckovic_2017,
author = {Vuckovic, Stefan and Gori-Giorgi, Paola},
date-added = {2021-01-17 09:51:44 +0100},

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Manuscript/sfBSE.tex
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@ -682,7 +682,7 @@ Generally we can observe that all the scheme with SF-BSE used do not increase si
\label{sec:H2}
%===============================
Our second example deals with the dissociation of the \ce{H2} molecule, which is a prototypical system for testing new electronic structure methods (see, for example, Refs.~\onlinecite{Caruso_2013,Vuckovic_2017}, and references therein).
Our second example deals with the dissociation of the \ce{H2} molecule, which is a prototypical system for testing new electronic structure methods (see, for example, Refs.~\onlinecite{Caruso_2013,Barca_2014,Vuckovic_2017}, and references therein).
The $\text{X}\,{}^1 \Sigma_g^+$ ground state of \ce{H2} has an electronic configuration $(1\sigma_g)^2$ configuration.
The variation of the excitation energies associated with the three lowest singlet excited states with respect to the elongation of the \ce{H-H} bond are of particular interest here.
The lowest singly excited state $\text{B}\,{}^1 \Sigma_u^+$ has a $(1\sigma_g )(1\sigma_u)$ configuration, while the singly excited state $\text{E}\,{}^1 \Sigma_g^+$ and the doubly excited state $\text{F}\,{}^1 \Sigma_g^+$ have $(1\sigma_g ) (2\sigma_g)$ and $(1\sigma_u )(1\sigma_u)$ configurations, respectively.