Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE
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Manuscript/sfBSE-control.bib
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%% This BibTeX bibliography file was created using BibDesk.
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%% Created for Pierre-Francois Loos at 2021-01-18 20:20:29 +0100
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%% Created for Pierre-Francois Loos at 2021-01-19 17:10:17 +0100
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@article{Li_2021,
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author = {Li, Jing and Olevano, Valerio},
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date-added = {2021-01-19 17:08:27 +0100},
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date-modified = {2021-01-19 17:10:13 +0100},
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doi = {10.1103/PhysRevA.103.012809},
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journal = {Phys. Rev. A},
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pages = {012809},
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title = {Hydrogen-molecule spectrum by the many-body $GW$ approximation and the Bethe-Salpeter equation},
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volume = {103},
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year = {2021},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.103.012809},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.103.012809}}
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@article{Vitale_2020,
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@article{Vitale_2020,
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author = {Vitale, Eugenio and Alavi, Ali and Kats, Daniel},
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author = {Vitale, Eugenio and Alavi, Ali and Kats, Daniel},
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date-added = {2021-01-17 22:10:20 +0100},
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date-added = {2021-01-17 22:10:20 +0100},
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@ -359,7 +372,8 @@
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pages = {191},
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pages = {191},
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title = {Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach},
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title = {Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach},
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volume = {17},
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volume = {17},
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year = {2020}}
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year = {2020},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00896}}
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@article{Bernard_2013,
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@article{Bernard_2013,
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author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
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author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
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@ -1430,12 +1444,12 @@
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@article{Sutton_2018,
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@article{Sutton_2018,
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author = {Sutton, Christopher and Yang, Yang and Zhang, Du and Yang, Weitao},
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author = {Sutton, Christopher and Yang, Yang and Zhang, Du and Yang, Weitao},
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date-added = {2020-12-09 09:08:46 +0100},
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date-added = {2020-12-09 09:08:46 +0100},
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date-modified = {2020-12-09 09:09:02 +0100},
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date-modified = {2021-01-19 16:48:54 +0100},
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doi = {10.1021/acs.jpclett.8b01366},
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doi = {10.1021/acs.jpclett.8b01366},
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journal = {J. Phys. Chem. Lett.},
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journal = {J. Phys. Chem. Lett.},
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number = {14},
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number = {14},
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pages = {4029-4036},
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pages = {4029-4036},
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title = {Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems},
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title = {Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in {$\pi$}-Conjugated Systems},
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volume = {9},
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volume = {9},
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year = {2018},
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year = {2018},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b01366}}
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b01366}}
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@ -1482,12 +1496,12 @@
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@article{Golubeva_2007,
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@article{Golubeva_2007,
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author = {Golubeva, Anna A. and Nemukhin, Alexandr V. and Klippenstein, Stephen J. and Harding, Lawrence B. and Krylov, Anna I.},
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author = {Golubeva, Anna A. and Nemukhin, Alexandr V. and Klippenstein, Stephen J. and Harding, Lawrence B. and Krylov, Anna I.},
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date-added = {2020-12-06 15:04:33 +0100},
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date-added = {2020-12-06 15:04:33 +0100},
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date-modified = {2020-12-09 10:10:05 +0100},
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date-modified = {2021-01-19 16:49:18 +0100},
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doi = {10.1021/jp0764079},
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doi = {10.1021/jp0764079},
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journal = {J. Phys. Chem. A},
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journal = {J. Phys. Chem. A},
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number = {50},
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number = {50},
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pages = {13264-13271},
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pages = {13264-13271},
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title = {Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study},
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title = {Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study},
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volume = {111},
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volume = {111},
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year = {2007},
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year = {2007},
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Bdsk-Url-1 = {https://doi.org/10.1021/jp0764079}}
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Bdsk-Url-1 = {https://doi.org/10.1021/jp0764079}}
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@ -1574,13 +1588,13 @@
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abstract = {A spin-flip time dependent density functional theory approach with hybrid non-collinear exchange--correlation kernels has been applied to investigate the energy gap between the lowest singlet and triplet states of σ,σ-biradicals. The obtained results indicate that spin-flip time dependent density functional theory is capable to predict the correct ordering of singlet and triplet states among all investigated biradicals and that it gives estimates of singlet--triplet splittings in good agreement with high level correlated ab initio calculations. The theory provides a superior accuracy compared to the conventional broken-symmetry unrestricted density functional theory methods.},
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abstract = {A spin-flip time dependent density functional theory approach with hybrid non-collinear exchange--correlation kernels has been applied to investigate the energy gap between the lowest singlet and triplet states of σ,σ-biradicals. The obtained results indicate that spin-flip time dependent density functional theory is capable to predict the correct ordering of singlet and triplet states among all investigated biradicals and that it gives estimates of singlet--triplet splittings in good agreement with high level correlated ab initio calculations. The theory provides a superior accuracy compared to the conventional broken-symmetry unrestricted density functional theory methods.},
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author = {Zilvinas Rinkevicius and Hans {\AA}gren},
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author = {Zilvinas Rinkevicius and Hans {\AA}gren},
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date-added = {2020-12-06 14:56:16 +0100},
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date-added = {2020-12-06 14:56:16 +0100},
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date-modified = {2020-12-06 14:56:28 +0100},
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date-modified = {2021-01-19 16:50:19 +0100},
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doi = {https://doi.org/10.1016/j.cplett.2010.03.074},
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doi = {https://doi.org/10.1016/j.cplett.2010.03.074},
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issn = {0009-2614},
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issn = {0009-2614},
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journal = {Chem. Phys. Lett.},
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journal = {Chem. Phys. Lett.},
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number = {4},
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number = {4},
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pages = {132 - 135},
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pages = {132 - 135},
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title = {Spin-flip time dependent density functional theory for singlet--triplet splittings in σ,σ-biradicals},
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title = {Spin-flip time dependent density functional theory for singlet--triplet splittings in {$sigma$}-{$sigma$}-biradicals},
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url = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
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url = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
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volume = {491},
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volume = {491},
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year = {2010},
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year = {2010},
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@ -1704,12 +1718,12 @@
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@article{Slipchenko_2003,
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@article{Slipchenko_2003,
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author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
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author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
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date-added = {2020-12-06 14:34:59 +0100},
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date-added = {2020-12-06 14:34:59 +0100},
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date-modified = {2020-12-09 10:09:42 +0100},
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date-modified = {2021-01-19 16:49:41 +0100},
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doi = {10.1063/1.1561052},
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doi = {10.1063/1.1561052},
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journal = {J. Chem. Phys.},
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journal = {J. Chem. Phys.},
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number = {15},
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number = {15},
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pages = {6874-6883},
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pages = {6874-6883},
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title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies},
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title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies},
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volume = {118},
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volume = {118},
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year = {2003},
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year = {2003},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1561052}}
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1561052}}
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\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
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\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
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\usepackage[version=4]{mhchem}
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\usepackage[version=4]{mhchem}
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\usepackage{natbib}
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@ -847,7 +850,7 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to
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\label{sec:H2}
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\label{sec:H2}
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%===============================
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%===============================
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Our second example deals with the dissociation of the \ce{H2} molecule, which is a prototypical system for testing new electronic structure methods and, specifically, their accuracy in the presence of strong correlation (see, for example, Refs.~\onlinecite{Caruso_2013,Barca_2014,Vuckovic_2017}, and references therein).
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Our second example deals with the dissociation of the \ce{H2} molecule, which is a prototypical system for testing new electronic structure methods and, specifically, their accuracy in the presence of strong correlation (see, for example, Refs.~\onlinecite{Caruso_2013,Barca_2014,Vuckovic_2017,Li_2021}, and references therein).
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The $\text{X}\,{}^1 \Sigma_g^+$ ground state of \ce{H2} has an electronic configuration $(1\sigma_g)^2$ configuration.
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The $\text{X}\,{}^1 \Sigma_g^+$ ground state of \ce{H2} has an electronic configuration $(1\sigma_g)^2$ configuration.
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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.
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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.
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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.
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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.
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@ -1042,7 +1045,7 @@ Additional graphs comparing (SF-)TD-BLYP, (SF-)TD-B3LYP, and (SF-)dBSE with EOM-
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%The data that supports the findings of this study are available within the article and its supplementary material.
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%The data that supports the findings of this study are available within the article and its supplementary material.
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\bibliography{sfBSE}
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\bibliography{sfBSE,sfBSE-control}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\end{document}
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\end{document}
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output/H2/EOM-CCSD/h2_scan_step.com
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#P EOMCCSD(NStates=10,EnergyOnly,Singlets,Root=10) cc-pvqz 6D 10F guess=mix pop=full nosym scan
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h2 molecule
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output/H2/TDDFT/h2_scan_uhf.com
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#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym scan
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