From 7a3d60c3f4d1d9af1efe9d95dd4dc08725ef0aba Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 17 Jan 2021 10:06:31 +0100 Subject: [PATCH] saving work --- Manuscript/sfBSE.bib | 14 +++++++++++++- Manuscript/sfBSE.tex | 2 +- 2 files changed, 14 insertions(+), 2 deletions(-) diff --git a/Manuscript/sfBSE.bib b/Manuscript/sfBSE.bib index e7641c0..627e929 100644 --- a/Manuscript/sfBSE.bib +++ b/Manuscript/sfBSE.bib @@ -1,13 +1,25 @@ %% 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}, diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index f732600..7903552 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -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.