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@article{Vitale_2020,
	author = {Vitale, Eugenio and Alavi, Ali and Kats, Daniel},
	date-added = {2021-01-17 22:10:20 +0100},
	date-modified = {2021-01-17 22:10:37 +0100},
	doi = {10.1021/acs.jctc.0c00470},
	journal = {J. Chem. Theory Comput.},
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	pages = {5621-5634},
	title = {FCIQMC-Tailored Distinguishable Cluster Approach},
	volume = {16},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00470}}

@article{Karadakov_2008,
	author = {Karadakov, Peter B.},
	date-added = {2021-01-17 22:07:08 +0100},
	date-modified = {2021-01-17 22:07:26 +0100},
	doi = {10.1021/jp8037335},
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	number = {31},
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	title = {Ground- and Excited-State Aromaticity and Antiaromaticity in Benzene and Cyclobutadiene},
	volume = {112},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp8037335}}

@article{Li_2009,
	author = {Li,Xiangzhu and Paldus,Josef},
	date-added = {2021-01-17 22:06:26 +0100},
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	doi = {10.1063/1.3225203},
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	number = {11},
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	title = {Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods},
	volume = {131},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3225203}}

@article{Shen_2012,
	author = {Shen,Jun and Piecuch,Piotr},
	date-added = {2021-01-17 22:02:31 +0100},
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	doi = {10.1063/1.3700802},
	journal = {J. Chem. Phys.},
	number = {14},
	pages = {144104},
	title = {Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states},
	volume = {136},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3700802}}

@article{Kannar_2014,
	author = {K{\'a}nn{\'a}r, D{\'a}niel and Szalay, P{\'e}ter G.},
	date-added = {2021-01-17 21:18:03 +0100},
	date-modified = {2021-01-17 21:18:03 +0100},
	doi = {10.1021/ct500495n},
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	pages = {3757-3765},
	title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500495n}}

@article{Cohen_2008c,
	abstract = {Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.},
	author = {Cohen, Aron J. and Mori-S{\'a}nchez, Paula and Yang, Weitao},
	date-added = {2021-01-17 14:51:05 +0100},
	date-modified = {2021-01-17 20:12:23 +0100},
	doi = {10.1126/science.1158722},
	journal = {Science},
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	pages = {792--794},
	title = {Insights into Current Limitations of Density Functional Theory},
	volume = {321},
	year = {2008},
	Bdsk-Url-1 = {https://science.sciencemag.org/content/321/5890/792},
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@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},
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	doi = {10.1063/1.4896182},
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	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,
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	pages = {2799-2805},
	title = {Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy},
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	year = {2017},
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@article{Becke_1993b,
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	title = {Development of the Colle--Salvetti correlation-energy formula into a functional of the electron density},
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@article{Becke_1988,
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@article{Stanton_1993,
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	date-added = {2021-01-11 09:32:39 +0100},
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@article{Sarkar_2021,
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	date-added = {2021-01-10 18:27:30 +0100},
	date-modified = {2021-01-17 21:22:19 +0100},
	journal = {J. Chem. Theory Comput.},
	title = {Benchmark of TD-DFT and Wavefunction Methods for Oscillator Strengths and Excited-State Dipoles},
	year = {in press}}

@article{Krylov_2000b,
	author = {Krylov,Anna I.},
	date-added = {2021-01-10 15:01:14 +0100},
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	doi = {10.1063/1.1308557},
	journal = {J. Chem. Phys.},
	number = {15},
	pages = {6052-6062},
	title = {Spin-contamination of coupled-cluster wave functions},
	volume = {113},
	year = {2000},
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@article{Balkova_1994,
	author = {Balkov{\'a},A. and Bartlett,Rodney J.},
	date-added = {2021-01-10 14:55:51 +0100},
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	doi = {10.1063/1.468025},
	journal = {J. Chem. Phys.},
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	pages = {8972-8987},
	title = {A multireference coupled‐cluster study of the ground state and lowest excited states of cyclobutadiene},
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@article{Authier_2020,
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@article{Ball_2017,
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@article{Barca_2016,
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	title = {Many-{{Electron Integrals}} over {{Gaussian Basis Functions}}. {{I}}. {{Recurrence Relations}} for {{Three}}-{{Electron Integrals}}},
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@article{Barca_2017,
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	shorttitle = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals},
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	volume = {147},
	year = {2017}}

@incollection{Barca_2018,
	author = {Barca, Giuseppe M.J. and Loos, Pierre-Fran{\c c}ois},
	booktitle = {Adv. Quantum Chem.},
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@article{Berger_2021,
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@article{Bernard_2013,
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@article{Blase_2020,
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@article{Gill_2012,
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@article{Gill_2014,
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@article{Giner_2019,
	author = {E. Giner and A. Scemama and J. Toulouse and P. F. Loos},
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@article{Giner_2020,
	author = {Giner,Emmanuel and Scemama,Anthony and Loos,Pierre-Fran{\c c}ois and Toulouse,Julien},
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@article{Hollett_2020,
	author = {Hollett,Joshua W. and Loos,Pierre-Fran{\c c}ois},
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@article{Loos_2007,
	author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
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	title = {Core-Ionized and Core-Excited States of Macromolecules},
	volume = {107},
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@article{Loos_2007a,
	author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Rivail, Jean-Louis},
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	title = {Intramolecular Interactions and Cis Peptidic Bonds},
	volume = {118},
	year = {2007},
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@inproceedings{Loos_2007b,
	author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
	booktitle = {{{AIP Conference Proceedings}}},
	date-added = {2020-12-09 09:59:26 +0100},
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	file = {/Users/loos/Zotero/storage/HGKGXAMT/10.pdf},
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	publisher = {{AIP}},
	title = {On {{The Frontier Bond Location In The QM}}/{{MM Description Of Peptides And Proteins}}.},
	volume = {963},
	year = {2007}}

@article{Loos_2007d,
	author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
	date-added = {2020-12-09 09:59:26 +0100},
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	title = {Self-{{Consistent Strictly Localized Orbitals}}},
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	year = {2007},
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@article{Loos_2008,
	author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad{\`e}le D. and Michaux, Catherine and Jacquemin, Denis and Perp{\`e}te, Eric A. and Assfeld, Xavier},
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	journal = {J. Chem. Theory Comput.},
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	number = {4},
	pages = {637--645},
	shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( $<$span Style="font-Variant},
	title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}},
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	year = {2008},
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@article{Loos_2009,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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	number = {24},
	pages = {241101},
	title = {Correlation Energy of Two Electrons in the High-Density Limit},
	volume = {131},
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@article{Loos_2009a,
	author = {Loos, P. F. and Gill, Peter M. W.},
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	title = {Ground state of two electrons on a sphere},
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	year = {2009},
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@article{Loos_2009b,
	author = {Loos, Pierre-Francois and Dumont, Elise and Laurent, Adele D. and Assfeld, Xavier},
	date-added = {2020-12-09 09:59:26 +0100},
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	title = {Important Effects of Neighbouring Nucleotides on Electron Induced {{DNA}} Single-Strand Breaks},
	volume = {475},
	year = {2009},
	Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2009.05.041}}

@article{Loos_2009c,
	author = {Loos, P. F. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
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	volume = {103},
	year = {2009},
	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.123008}}

@article{Loos_2010,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
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	shorttitle = {A Tale of Two Electrons},
	title = {A Tale of Two Electrons: {{Correlation}} at High Density},
	volume = {500},
	year = {2010},
	Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2010.09.019}}

@article{Loos_2010a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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	number = {23},
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	volume = {132},
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	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3455706}}

@article{Loos_2010b,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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	number = {5},
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	title = {Ground State of Two Electrons on Concentric Spheres},
	volume = {81},
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	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.052510}}

@article{Loos_2010c,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
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	doi = {10.1103/PhysRevA.81.032510},
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	title = {Hooke's Law Correlation in Two-Electron Systems},
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@article{Loos_2010d,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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	pages = {113001},
	title = {Invariance of the {{Correlation Energy}} at {{High Density}} and {{Large Dimension}} in {{Two}}-{{Electron Systems}}},
	volume = {105},
	year = {2010},
	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.105.113001}}

@article{Loos_2010e,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
	date-added = {2020-12-09 09:59:26 +0100},
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	pages = {2527--2532},
	title = {Excited States of Spherium},
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@article{Loos_2011,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
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	doi = {10.1103/PhysRevB.84.033103},
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	title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density},
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	year = {2011},
	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.033103}}

@article{Loos_2011a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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@article{Loos_2011b,
	author = {Loos, P. F. and Gill, Peter M. W.},
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	year = {2011},
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@article{Loos_2012,
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@article{Loos_2012a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
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	doi = {10.1080/00268976.2012.679634},
	file = {/Users/loos/Zotero/storage/H82N8B89/35.pdf},
	issn = {0026-8976, 1362-3028},
	journal = {Mol. Phys.},
	month = oct,
	number = {19-20},
	pages = {2337--2342},
	title = {Harmonically Trapped Jellium},
	volume = {110},
	year = {2012},
	Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268976.2012.679634}}

@article{Loos_2012b,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1002/qua.23155},
	file = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf},
	issn = {00207608},
	journal = {Int. J. Quantum Chem.},
	month = mar,
	number = {6},
	pages = {1712--1716},
	title = {Leading-Order Behavior of the Correlation Energy in the Uniform Electron Gas},
	volume = {112},
	year = {2012},
	Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.23155}}

@article{Loos_2012c,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.physleta.2012.05.010},
	file = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf},
	issn = {03759601},
	journal = {Phys. Lett. A},
	month = may,
	number = {26-27},
	pages = {1997--2000},
	title = {Understanding Excitons Using Spherical Geometry},
	volume = {376},
	year = {2012},
	Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}}

@article{Loos_2013,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4790613},
	file = {/Users/loos/Zotero/storage/47LGX76U/37.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = feb,
	number = {6},
	pages = {064108},
	title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas},
	volume = {138},
	year = {2013},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4790613}}

@article{Loos_2013a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4802589},
	file = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = apr,
	number = {16},
	pages = {164124},
	title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring},
	volume = {138},
	year = {2013},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4802589}}

@article{Loos_2014,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.physleta.2013.11.045},
	file = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf},
	issn = {03759601},
	journal = {Phys. Lett. A},
	month = jan,
	number = {4},
	pages = {329--333},
	title = {Exact Wave Functions for Concentric Two-Electron Systems},
	volume = {378},
	year = {2014},
	Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}}

@article{Loos_2014a,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevA.89.052523},
	file = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf},
	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	month = may,
	number = {5},
	pages = {052523},
	title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases},
	volume = {89},
	year = {2014},
	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.89.052523}}

@article{Loos_2014b,
	author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4867910},
	file = {/Users/loos/Zotero/storage/QD667QG2/41.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = may,
	number = {18},
	pages = {18A524},
	title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension},
	volume = {140},
	year = {2014},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4867910}}

@article{Loos_2015a,
	author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4935374},
	file = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = nov,
	number = {18},
	pages = {181101},
	shorttitle = {Communication},
	title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions},
	volume = {143},
	year = {2015},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4935374}}

@article{Loos_2015b,
	author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4922159},
	file = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = jun,
	number = {21},
	pages = {214112},
	title = {Nodal Surfaces and Interdimensional Degeneracies},
	volume = {142},
	year = {2015},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4922159}}

@article{Loos_2015c,
	author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1039/C4CP03571B},
	file = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf},
	issn = {1463-9076, 1463-9084},
	journal = {Phys. Chem. Chem. Phys.},
	number = {5},
	pages = {3196--3206},
	title = {Chemistry in One Dimension},
	volume = {17},
	year = {2015},
	Bdsk-Url-1 = {https://dx.doi.org/10.1039/C4CP03571B}}

@article{Loos_2016,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1002/wcms.1257},
	file = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf},
	issn = {17590876},
	journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
	month = jul,
	number = {4},
	pages = {410--429},
	shorttitle = {The Uniform Electron Gas},
	title = {{{The}} Uniform Electron Gas},
	volume = {6},
	year = {2016},
	Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1257}}

@article{Loos_2017a,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4978409},
	file = {/Users/loos/Zotero/storage/NJ3WTVZZ/54.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = mar,
	number = {11},
	pages = {114108},
	title = {Exchange Functionals Based on Finite Uniform Electron Gases},
	volume = {146},
	year = {2017},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4978409}}

@article{Loos_2019a,
	author = {Loos, Pierre-Francois and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.8b01103},
	journal = {J. Chem. Theory Comput.},
	pages = {2481--2491},
	title = {Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries},
	volume = {15},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Loos_2019c,
	author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.8b01205},
	eprint = {https://doi.org/10.1021/acs.jctc.8b01205},
	journal = {J. Chem. Theory Comput.},
	number = {3},
	pages = {1939--1956},
	title = {Reference Energies for Double Excitations},
	url = {https://doi.org/10.1021/acs.jctc.8b01205},
	volume = {15},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}

@article{Loos_2019d,
	author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jpclett.9b01176},
	journal = {J. Phys. Chem. Lett.},
	pages = {2931--2937},
	title = {A Density-Based Basis-Set Correction for Wave Function Theory},
	volume = {10},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Loos_2020a,
	author = {P. F. Loos and B. Pradines and A. Scemama and E. Giner and J. Toulouse},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2021-01-14 16:29:23 +0100},
	doi = {10.1021/acs.jctc.9b01067},
	journal = {J. Chem. Theory Comput.},
	pages = {1018--1028},
	title = {A Density-Based Basis-Set Incompleteness Correction for GW Methods},
	volume = {16},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Loos_2020b,
	author = {Loos, Pierre-Fran{\c c}ois and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jpclett.9b03652},
	journal = {J. Phys. Chem. Lett.},
	number = {3},
	pages = {974-980},
	title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?},
	volume = {11},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b03652}}

@article{Loos_2020c,
	author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.9b01216},
	journal = {J. Chem. Theory Comput.},
	pages = {1711--1741},
	title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Sized Molecules},
	volume = {16},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}}

@article{Loos_2020d,
	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jpclett.0c00014},
	journal = {J. Phys. Chem. Lett.},
	number = {6},
	pages = {2374-2383},
	title = {The Quest for Highly Accurate Excitation Energies: A Computational Perspective},
	volume = {11},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.0c00014}}

@article{Loos_2020e,
	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Duchemin, Ivan and Jacquemin, Denis and Blase, Xavier},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jpclett.0c00460},
	journal = {J. Phys. Chem. Lett.},
	number = {9},
	pages = {3536-3545},
	title = {Pros and Cons of the Bethe--Salpeter Formalism for Ground-State Energies},
	volume = {11},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.0c00460}}

@article{Loos_2020f,
	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.0c00227},
	journal = {J. Chem. Theory Comput.},
	number = {6},
	pages = {3720-3736},
	title = {Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals},
	volume = {16},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00227}}

@article{Loos_2020g,
	author = {Loos,Pierre-Fran{\c c}ois and Fromager,Emmanuel},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0007388},
	journal = {J. Chem. Phys.},
	number = {21},
	pages = {214101},
	title = {A weight-dependent local correlation density-functional approximation for ensembles},
	volume = {152},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0007388}}

@article{Loos_2020h,
	author = {Loos,Pierre-Fran{\c c}ois and Blase,Xavier},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0023168},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {114120},
	title = {Dynamical correction to the Bethe--Salpeter equation beyond the plasmon-pole approximation},
	volume = {153},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0023168}}

@article{Loos_2020i,
	author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0027617},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {176101},
	title = {The performance of CIPSI on the ground state electronic energy of benzene},
	volume = {153},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0027617}}

@misc{Marie_2020,
	archiveprefix = {arXiv},
	author = {Antoine Marie and Hugh G. A. Burton and Pierre-Fran{\c c}ois Loos},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	eprint = {2012.03688},
	primaryclass = {physics.chem-ph},
	title = {Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them},
	year = {2020}}

@article{Marut_2021,
	abstract = {Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-independent extension of density-functional theory (DFT) which allows the computation of excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to the time-dependent version of DFT (TD-DFT){,} double excitations can be easily computed within GOK-DFT. However{,} to take full advantage of this formalism{,} one must have access to a weight-dependent exchange--correlation functional in order to model the infamous ensemble derivative contribution to the excitation energies. In the present article{,} we discuss the construction of first-rung (i.e.{,} local) weight-dependent exchange--correlation density-functional approximations for two-electron atomic and molecular systems (He and H2) specifically designed for the computation of double excitations within GOK-DFT. In the spirit of optimally-tuned range-separated hybrid functionals{,} a two-step system-dependent procedure is proposed to obtain accurate energies associated with double excitations.},
	author = {Marut, Clotilde and Senjean, Bruno and Fromager, Emmanuel and Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1039/D0FD00059K},
	journal = {Faraday Discuss.},
	pages = {-},
	title = {Weight dependence of local exchange--correlation functionals in ensemble density-functional theory: double excitations in two-electron systems},
	year = {2020},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0FD00059K}}

@article{Moreau_2004,
	author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1007/s00214-004-0581-4},
	file = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	month = sep,
	number = {4},
	shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?},
	title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method},
	volume = {112},
	year = {2004},
	Bdsk-Url-1 = {https://dx.doi.org/10.1007/s00214-004-0581-4}}

@article{Preat_2007,
	author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.theochem.2006.12.047},
	file = {/Users/loos/Zotero/storage/4BZSHB49/7.pdf},
	issn = {01661280},
	journal = {Journal of Molecular Structure: THEOCHEM},
	month = apr,
	number = {1-3},
	pages = {85--91},
	shorttitle = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes},
	title = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyranoidic Dyes: {{A NCM}} vs {{PCM}} Comparison},
	volume = {808},
	year = {2007},
	Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.theochem.2006.12.047}}

@article{Preat_2007a,
	author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1002/qua.21182},
	file = {/Users/loos/Zotero/storage/D5F3ED8Z/4.pdf},
	issn = {00207608, 1097461X},
	journal = {Int. J. Quantum Chem.},
	number = {3},
	pages = {574--585},
	shorttitle = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules},
	title = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules: {{Comparison}} of Two {{SCRF}} Continuum Models},
	volume = {107},
	year = {2007},
	Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.21182}}

@inproceedings{Rivail_2006,
	author = {Rivail, J. L. and Bouchy, A. and Loos, P. F.},
	booktitle = {Anales de La {{Asociaci{\'o}n Qu{\'\i}mica Argentina}}},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	file = {/Users/loos/Zotero/storage/XGMNTL9R/3.pdf},
	pages = {19--26},
	publisher = {{SciELO Argentina}},
	title = {Electronic Factors Favouring the Cis Conformation in Proline Peptidic Bonds},
	volume = {94},
	year = {2006}}

@article{Scemama_2018a,
	author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.7b01250},
	journal = {J. Chem. Theory Comput.},
	pages = {1395},
	title = {Deterministic Construction Of Nodal Surfaces Within Quantum Monte Carlo: The Case Of {{FeS}}},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}}

@article{Scemama_2018b,
	author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P. F. Loos},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.5041327},
	journal = {J. Chem. Phys.},
	pages = {034108},
	title = {Excitation Energies From Diffusion Monte Carlo Using Selected Configuration Interaction Nodes},
	volume = {149},
	year = {2018},
	Bdsk-Url-1 = {https://arxiv.org/pdf/1805.09553.pdf}}

@article{Scemama_2020,
	author = {Scemama,Anthony and Giner,Emmanuel and Benali,Anouar and Loos,Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0026324},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {174107},
	title = {Taming the fixed-node error in diffusion Monte Carlo via range separation},
	volume = {153},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0026324}}

@misc{Veril_2020,
	archiveprefix = {arXiv},
	author = {Micka{\"e}l V{\'e}ril and Anthony Scemama and Michel Caffarel and Filippo Lipparini and Martial Boggio-Pasqua and Denis Jacquemin and Pierre-Fran{\c c}ois Loos},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	eprint = {2011.14675},
	primaryclass = {physics.chem-ph},
	title = {QUESTDB: a database of highly-accurate excitation energies for the electronic structure community},
	year = {2020}}

@article{Lee_2018,
	author = {Lee,Seunghoon and Filatov,Michael and Lee,Sangyoub and Choi,Cheol Ho},
	date-added = {2020-12-09 09:44:27 +0100},
	date-modified = {2020-12-09 09:44:38 +0100},
	doi = {10.1063/1.5044202},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {104101},
	title = {Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix},
	url = {https://doi.org/10.1063/1.5044202},
	volume = {149},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5044202}}

@article{Zhang_2016,
	author = {Zhang,Du and Yang,Weitao},
	date-added = {2020-12-09 09:10:54 +0100},
	date-modified = {2020-12-09 09:11:10 +0100},
	doi = {10.1063/1.4964501},
	journal = {J. Chem. Phys.},
	number = {14},
	pages = {144105},
	title = {Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation},
	volume = {145},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4964501}}

@article{Yang_2013b,
	author = {Yang,Yang and van Aggelen,Helen and Yang,Weitao},
	date-added = {2020-12-09 09:10:23 +0100},
	date-modified = {2020-12-09 09:10:44 +0100},
	doi = {10.1063/1.4834875},
	journal = {J. Chem. Phys.},
	number = {22},
	pages = {224105},
	title = {Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation},
	volume = {139},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4834875}}

@article{Yang_2014a,
	author = {Yang,Yang and Peng,Degao and Lu,Jianfeng and Yang,Weitao},
	date-added = {2020-12-09 09:09:50 +0100},
	date-modified = {2020-12-09 09:56:51 +0100},
	doi = {10.1063/1.4895792},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124104},
	title = {Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies},
	volume = {141},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4895792}}

@article{Peng_2014,
	author = {Peng,Degao and Yang,Yang and Zhang,Peng and Yang,Weitao},
	date-added = {2020-12-09 09:09:21 +0100},
	date-modified = {2020-12-09 09:09:41 +0100},
	doi = {10.1063/1.4901716},
	journal = {J. Chem. Phys.},
	number = {21},
	pages = {214102},
	title = {Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations},
	volume = {141},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4901716}}

@article{Sutton_2018,
	author = {Sutton, Christopher and Yang, Yang and Zhang, Du and Yang, Weitao},
	date-added = {2020-12-09 09:08:46 +0100},
	date-modified = {2020-12-09 09:09:02 +0100},
	doi = {10.1021/acs.jpclett.8b01366},
	journal = {J. Phys. Chem. Lett.},
	number = {14},
	pages = {4029-4036},
	title = {Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems},
	volume = {9},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b01366}}

@article{Liu_2020,
	author = {C. Liu and J. Kloppenburg and Y. Yao and X. Ren and H. Appel and Y. Kanai and V. Blum},
	date-added = {2020-12-06 22:23:41 +0100},
	date-modified = {2020-12-06 22:23:41 +0100},
	doi = {10.1063/1.5123290},
	journal = {J. Chem. Phys.},
	pages = {044105},
	title = {All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals},
	volume = {152},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5123290}}

@article{Krylov_2008,
	abstract = { The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments. },
	author = {Krylov, Anna I.},
	date-added = {2020-12-06 15:06:47 +0100},
	date-modified = {2020-12-09 10:09:13 +0100},
	doi = {10.1146/annurev.physchem.59.032607.093602},
	journal = {Annu. Rev. Phys. Chem.},
	number = {1},
	pages = {433-462},
	title = {Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space},
	volume = {59},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1146/annurev.physchem.59.032607.093602}}

@article{Manohar_2008,
	author = {Manohar,Prashant U. and Krylov,Anna I.},
	date-added = {2020-12-06 15:04:49 +0100},
	date-modified = {2020-12-09 10:06:13 +0100},
	doi = {10.1063/1.3013087},
	journal = {J. Chem. Phys.},
	number = {19},
	pages = {194105},
	title = {A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3013087}}

@article{Golubeva_2007,
	author = {Golubeva, Anna A. and Nemukhin, Alexandr V. and Klippenstein, Stephen J. and Harding, Lawrence B. and Krylov, Anna I.},
	date-added = {2020-12-06 15:04:33 +0100},
	date-modified = {2020-12-09 10:10:05 +0100},
	doi = {10.1021/jp0764079},
	journal = {J. Phys. Chem. A},
	number = {50},
	pages = {13264-13271},
	title = {Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons:  A Benchmark Study},
	volume = {111},
	year = {2007},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp0764079}}

@article{Wang_2005,
	author = {Wang,Tao and Krylov,Anna I.},
	date-added = {2020-12-06 15:04:15 +0100},
	date-modified = {2020-12-09 10:10:25 +0100},
	doi = {10.1063/1.2018645},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {104304},
	title = {The effect of substituents on electronic states' ordering in meta-xylylene diradicals: Qualitative insights from quantitative studies},
	volume = {123},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2018645}}

@article{Hossain_2017,
	author = {Hossain, Ekram and Deng, Shihu M. and Gozem, Samer and Krylov, Anna I. and Wang, Xue-Bin and Wenthold, Paul G.},
	date-added = {2020-12-06 15:04:01 +0100},
	date-modified = {2020-12-09 10:10:44 +0100},
	doi = {10.1021/jacs.7b05197},
	journal = {J. Am. Chem. Soc.},
	number = {32},
	pages = {11138-11148},
	title = {Photoelectron Spectroscopy Study of Quinonimides},
	volume = {139},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/jacs.7b05197}}

@article{Luxon_2018,
	author = {Luxon, Adam R. and Orms, Natalie and Kanters, Ren{\'e} and Krylov, Anna I. and Parish, Carol A.},
	date-added = {2020-12-06 15:03:26 +0100},
	date-modified = {2020-12-09 10:11:11 +0100},
	doi = {10.1021/acs.jpca.7b10576},
	journal = {J. Phys. Chem. A},
	number = {1},
	pages = {420-430},
	title = {An ab Initio Exploration of the Bergman Cyclization},
	volume = {122},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b10576}}

@article{Casanova_2012,
	author = {Casanova,David},
	date-added = {2020-12-06 15:03:14 +0100},
	date-modified = {2020-12-09 10:11:41 +0100},
	doi = {10.1063/1.4747341},
	journal = {J. Chem. Phys.},
	number = {8},
	pages = {084105},
	title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach},
	volume = {137},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4747341}}

@article{Nikiforov_2014,
	author = {Nikiforov,Alexander and Gamez,Jose A. and Thiel,Walter and Huix-Rotllant,Miquel and Filatov,Michael},
	date-added = {2020-12-06 15:02:57 +0100},
	date-modified = {2020-12-09 10:11:23 +0100},
	doi = {10.1063/1.4896372},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124122},
	title = {Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules},
	volume = {141},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4896372}}

@article{Lefrancois_2016,
	author = {Lefrancois,Daniel and Rehn,Dirk R. and Dreuw,Andreas},
	date-added = {2020-12-06 15:02:47 +0100},
	date-modified = {2020-12-09 09:55:56 +0100},
	doi = {10.1063/1.4961298},
	journal = {J. Chem. Phys.},
	number = {8},
	pages = {084102},
	title = {Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator},
	volume = {145},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4961298}}

@article{Rinkevicius_2010,
	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.},
	author = {Zilvinas Rinkevicius and Hans {\AA}gren},
	date-added = {2020-12-06 14:56:16 +0100},
	date-modified = {2020-12-06 14:56:28 +0100},
	doi = {https://doi.org/10.1016/j.cplett.2010.03.074},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {132 - 135},
	title = {Spin-flip time dependent density functional theory for singlet--triplet splittings in σ,σ-biradicals},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
	volume = {491},
	year = {2010},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2010.03.074}}

@article{Ibeji_2015,
	abstract = {Over the last few years people have been interested in the process of singlet fission{,} owing to its relevance to solar cell technology. The energetics of singlet fission is intimately related to singlet--triplet (ST) gaps and energies of singlet excited states. However{,} accurate calculations of ST gaps in polyacenes are complicated due to near degeneracies in the π orbitals{,} and therefore{,} have been quite challenging. The spin--flip equation-of-motion coupled-cluster (SF-EOM-CC) and its perturbative approximation have been shown to correctly treat situations involving electronic degeneracies and near degeneracies. In this work{,} we use various spin--flip methods to benchmark the ST gaps of small polyacenes and show that the error in the ST gaps with respect to the experiment is small and does not increase appreciably with the system size. The diradical and polyradical character of the polyacene ground states increase with the system size. However{,} for the small polyacenes the open-shell character of the ground state is still small enough to be treated using single reference methods.},
	author = {Ibeji, Collins U. and Ghosh, Debashree},
	date-added = {2020-12-06 14:55:59 +0100},
	date-modified = {2020-12-06 14:56:11 +0100},
	doi = {10.1039/C5CP00214A},
	issue = {15},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {9849-9856},
	publisher = {The Royal Society of Chemistry},
	title = {Singlet--triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin--flip methods},
	url = {http://dx.doi.org/10.1039/C5CP00214A},
	volume = {17},
	year = {2015},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00214A}}

@article{Lefrancois_2015,
	author = {Lefrancois,Daniel and Wormit,Michael and Dreuw,Andreas},
	date-added = {2020-12-06 14:49:23 +0100},
	date-modified = {2020-12-09 09:56:07 +0100},
	doi = {10.1063/1.4931653},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124107},
	title = {Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz},
	volume = {143},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4931653}}

@article{Mato_2018,
	abstract = {A new{,} general spin-correct spin-flip configuration interaction (SF-CI) method is introduced by extending the occupation restricted multiple active spaces (ORMAS) CI method in GAMESS. SF-ORMAS is a single reference CI method that utilizes a high-spin restricted open shell determinant on which an arbitrary amount of spin-flipped excitations are carried out to generate a wave function of desired multiplicity. Furthermore{,} the SF-ORMAS method allows for a flexible design of the active space(s) to fit the chemical problem at hand. Therefore{,} a variety of spin-flip schemes can be implemented within this one formalism. As SF-ORMAS mostly accounts for static correlation{,} dynamic correlation is included through perturbation theory. The new method is demonstrated for single and multiple bond breaking{,} diradical systems{,} vertical excitations of linear alkenes{,} and the singlet--triplet energy gap of silicon trimer.},
	author = {Mato, Joani and Gordon, Mark S.},
	date-added = {2020-12-06 14:49:12 +0100},
	date-modified = {2020-12-06 14:49:18 +0100},
	doi = {10.1039/C7CP06837A},
	issue = {4},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {2615-2626},
	publisher = {The Royal Society of Chemistry},
	title = {A general spin-complete spin-flip configuration interaction method},
	url = {http://dx.doi.org/10.1039/C7CP06837A},
	volume = {20},
	year = {2018},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP06837A}}

@article{Levchenko_2004,
	author = {Levchenko,Sergey V. and Krylov,Anna I.},
	date-added = {2020-12-06 14:37:40 +0100},
	date-modified = {2020-12-09 10:05:32 +0100},
	doi = {10.1063/1.1630018},
	journal = {J. Chem. Phys.},
	number = {1},
	pages = {175-185},
	title = {Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene},
	volume = {120},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1630018}}

@article{Krylov_2001a,
	abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.},
	author = {Anna I. Krylov},
	date-added = {2020-12-06 14:37:09 +0100},
	date-modified = {2020-12-06 14:37:29 +0100},
	doi = {https://doi.org/10.1016/S0009-2614(01)00287-1},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {375 - 384},
	title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
	volume = {338},
	year = {2001},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
	Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}}

@article{Krylov_2002,
	author = {Krylov,Anna I. and Sherrill,C. David},
	date-added = {2020-12-06 14:36:32 +0100},
	date-modified = {2020-12-09 09:56:25 +0100},
	doi = {10.1063/1.1445116},
	journal = {J. Chem. Phys.},
	number = {8},
	pages = {3194-3203},
	title = {Perturbative corrections to the equation-of-motion spin--flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals},
	volume = {116},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1445116}}

@article{Sears_2003,
	author = {Sears,John S. and Sherrill,C. David and Krylov,Anna I.},
	date-added = {2020-12-06 14:35:55 +0100},
	date-modified = {2020-12-09 09:57:03 +0100},
	doi = {10.1063/1.1568735},
	journal = {J. Chem. Phys.},
	number = {20},
	pages = {9084-9094},
	title = {A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?},
	volume = {118},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1568735}}

@article{Slipchenko_2002,
	author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
	date-added = {2020-12-06 14:35:38 +0100},
	date-modified = {2020-12-09 10:09:36 +0100},
	doi = {10.1063/1.1498819},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {4694-4708},
	title = {Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study},
	volume = {117},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1498819}}

@article{Slipchenko_2003,
	author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
	date-added = {2020-12-06 14:34:59 +0100},
	date-modified = {2020-12-09 10:09:42 +0100},
	doi = {10.1063/1.1561052},
	journal = {J. Chem. Phys.},
	number = {15},
	pages = {6874-6883},
	title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies},
	volume = {118},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1561052}}

@article{Sherrill_1998,
	author = {Sherrill,C. David and Krylov,Anna I. and Byrd,Edward F. C. and Head-Gordon,Martin},
	date-added = {2020-12-06 14:34:43 +0100},
	date-modified = {2020-12-06 14:34:52 +0100},
	doi = {10.1063/1.477023},
	eprint = {https://doi.org/10.1063/1.477023},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {4171-4181},
	title = {Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+},
	url = {https://doi.org/10.1063/1.477023},
	volume = {109},
	year = {1998},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.477023}}

@article{Krylov_2000a,
	author = {Krylov,Anna I. and Sherrill,C. David and Head-Gordon,Martin},
	date-added = {2020-12-06 14:34:27 +0100},
	date-modified = {2021-01-17 21:28:04 +0100},
	doi = {10.1063/1.1311292},
	journal = {J. Chem. Phys.},
	number = {16},
	pages = {6509-6527},
	title = {Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models},
	volume = {113},
	year = {2000},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1311292}}

@article{Casanova_2008,
	author = {Casanova,David and Head-Gordon,Martin},
	date-added = {2020-12-06 14:34:10 +0100},
	date-modified = {2020-12-09 09:58:05 +0100},
	doi = {10.1063/1.2965131},
	journal = {J. Chem. Phys.},
	number = {6},
	pages = {064104},
	title = {The spin-flip extended single excitation configuration interaction method},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2965131}}

@article{Casanova_2009b,
	abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.},
	author = {Casanova, David and Head-Gordon, Martin},
	date-added = {2020-12-06 14:33:51 +0100},
	date-modified = {2020-12-09 09:58:22 +0100},
	doi = {10.1039/B911513G},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {9779-9790},
	title = {Restricted active space spin-flip configuration interaction approach: theory{,} implementation and examples},
	volume = {11},
	year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/B911513G}}

@article{Casanova_2009a,
	author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin},
	date-added = {2020-12-06 14:33:13 +0100},
	date-modified = {2020-12-09 09:58:13 +0100},
	doi = {10.1063/1.3066652},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044103},
	title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples},
	volume = {130},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3066652}}

@article{Mayhall_2014c,
	abstract = {In this paper{,} we report the development{,} implementation{,} and assessment of a novel method for describing strongly correlated systems{,} spin--flip non-orthogonal configuration interaction (SF-NOCI). The wavefunction is defined to be a linear combination of independently relaxed Slater determinants obtained from all possible spin--flipping excitations within a localized orbital active-space{,} typically taken to be the singly occupied orbitals of a high-spin ROHF wavefunction. The constrained orbital optimization of each CI basis configuration is defined such that only non-active-space orbitals are allowed to relax (all active space orbitals are fixed). A number of simplifications and benefits arise due to the fact that only a restricted number of orbital rotations are permitted{,} (1) basis states cannot coalesce during SCF{,} (2) basis state optimization is better conditioned due to a larger effective HOMO--LUMO gap{,} (3) smooth potential energy surfaces are easily obtained{,} (4) the Hamiltonian coupling between two basis states with non-orthogonal orbitals is greatly simplified. To illustrate the advantages over a conventional orthogonal CI expansion{,} we investigate exchange coupling constants of bimetallic complexes{,} the avoided crossing of the lowest singlet states during LiF dissociation{,} and ligand non-innocence in an organometallic complex. These numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI{,} but dynamical correlation must be included to obtain quantitative accuracy.},
	author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin},
	date-added = {2020-12-06 14:32:58 +0100},
	date-modified = {2020-12-09 10:07:57 +0100},
	doi = {10.1039/C4CP02818J},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {22694-22705},
	title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules},
	volume = {16},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02818J}}

@article{Mayhall_2014b,
	author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin},
	date-added = {2020-12-06 14:32:34 +0100},
	date-modified = {2020-12-09 10:07:50 +0100},
	doi = {10.1021/ct400898p},
	journal = {J. Chem. Phys.},
	number = {2},
	pages = {589-599},
	title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct400898p}}

@article{Bell_2013,
	abstract = {The restricted active space spin-flip (RAS-SF) approach is a multistate{,} spin-complete{,} variational and size consistent method applicable to systems featuring electronic (near-)degeneracies. In contrast to CASSCF it does not involve orbital optimizations and so avoids issues such as root-flipping and state averaging. This also makes RAS-SF calculations roughly 100--1000 times faster. In this paper RAS-SF method is extended to include variable orbital active spaces and three or more spin-flips{,} which allows the study of polynuclear metal systems{,} triple bond dissociations and organic polyradicals featuring more than four unpaired electrons. Benchmark calculations on such systems are carried out and comparison to other wave-function based{,} multi-reference methods{,} such as CASSCF and DMRG yield very good agreement{,} provided that the same active space is employed. Where experimental values are available{,} RAS-SF is found to substantially underestimate the exchange coupling constants{,} if the minimal active space is chosen. However{,} the correct ground state is always obtained. Not surprisingly{,} inclusion of bridge orbitals into the active space can cause the magnitude of the coupling constants to increase substantially. Importantly{,} the ratio of exchange couplings in related systems is in much better agreement with experiment than the magnitude of the coupling. Nevertheless{,} the results indicate the need for the inclusion of dynamic correlation to obtain better accuracy in minimal active spaces.},
	author = {Bell, Franziska and Zimmerman, Paul M. and Casanova, David and Goldey, Matthew and Head-Gordon, Martin},
	date-added = {2020-12-06 14:32:19 +0100},
	date-modified = {2020-12-06 14:32:25 +0100},
	doi = {10.1039/C2CP43293E},
	issue = {1},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {358-366},
	publisher = {The Royal Society of Chemistry},
	title = {Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips},
	url = {http://dx.doi.org/10.1039/C2CP43293E},
	volume = {15},
	year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP43293E}}

@article{Dutta_2013,
	author = {Dutta,Achintya Kumar and Pal,Sourav and Ghosh,Debashree},
	date-added = {2020-12-06 14:32:03 +0100},
	date-modified = {2020-12-09 10:06:28 +0100},
	doi = {10.1063/1.4821936},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124116},
	title = {Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods},
	volume = {139},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4821936}}

@article{Mayhall_2014a,
	author = {Mayhall,Nicholas J. and Head-Gordon,Martin},
	date-added = {2020-12-06 14:31:48 +0100},
	date-modified = {2020-12-09 10:07:43 +0100},
	doi = {10.1063/1.4889918},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044112},
	title = {Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation},
	volume = {141},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4889918}}

@article{Shao_2003,
	author = {Shao,Yihan and Head-Gordon,Martin and Krylov,Anna I.},
	date-added = {2020-12-06 14:31:30 +0100},
	date-modified = {2020-12-09 10:06:43 +0100},
	doi = {10.1063/1.1545679},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {4807-4818},
	title = {The spin--flip approach within time-dependent density functional theory: Theory and applications to diradicals},
	volume = {118},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}}

@article{Bernard_2012,
	author = {Bernard,Yves A. and Shao,Yihan and Krylov,Anna I.},
	date-added = {2020-12-06 14:31:11 +0100},
	date-modified = {2020-12-09 10:07:29 +0100},
	doi = {10.1063/1.4714499},
	journal = {J. Chem. Phys.},
	number = {20},
	pages = {204103},
	title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks},
	volume = {136},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4714499}}

@article{Orms_2018,
	author = {Orms, Natalie and Rehn, Dirk R. and Dreuw, Andreas and Krylov, Anna I.},
	date-added = {2020-12-06 14:30:50 +0100},
	date-modified = {2020-12-09 10:11:01 +0100},
	doi = {10.1021/acs.jctc.7b01012},
	journal = {J. Chem. Theory Comput.},
	number = {2},
	pages = {638-648},
	title = {Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01012}}

@article{Manohar_2009,
	author = {Manohar, Prashant U. and Koziol, Lucas and Krylov, Anna I.},
	date-added = {2020-12-06 14:30:03 +0100},
	date-modified = {2020-12-09 10:06:00 +0100},
	doi = {10.1021/jp810522e},
	journal = {J. Phys. Chem. A},
	number = {11},
	pages = {2591-2599},
	title = {Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene},
	volume = {113},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp810522e}}

@article{Krylov_2005,
	author = {Krylov, Anna I.},
	date-added = {2020-12-06 14:29:35 +0100},
	date-modified = {2020-12-09 10:08:27 +0100},
	doi = {10.1021/jp0528212},
	journal = {J. Phys. Chem. A},
	number = {47},
	pages = {10638-10645},
	title = {Triradicals},
	volume = {109},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp0528212}}

@article{Shibuya_1970,
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	date-added = {2020-12-06 14:18:35 +0100},
	date-modified = {2020-12-06 14:18:46 +0100},
	doi = {10.1103/PhysRevA.2.2208},
	journal = {Phys. Rev. A},
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	title = {Higher Random-Phase Approximation as an Approximation to the Equations of Motion},
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	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.2.2208},
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@article{Bethe_1931,
	author = {H. Bethe},
	date-added = {2020-12-06 14:16:51 +0100},
	date-modified = {2020-12-06 14:17:36 +0100},
	doi = {10.1007/BF01341708},
	journal = {Z. Physik},
	pages = {205--226},
	title = {Zur Theorie der Metalle},
	volume = {71},
	year = {1931},
	Bdsk-Url-1 = {https://doi.org/10.1007/BF01341708}}

@article{Adamo_2013,
	author = {Adamo, C. and Jacquemin, D.},
	date-added = {2020-12-05 20:57:59 +0100},
	date-modified = {2020-12-05 20:57:59 +0100},
	doi = {10.1039/C2CS35394F},
	journal = {Chem. Soc. Rev.},
	pages = {845--856},
	title = {The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory},
	volume = {42},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1039/C2CS35394F}}

@article{Laurent_2013,
	author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis},
	date-added = {2020-12-05 20:57:53 +0100},
	date-modified = {2020-12-05 20:57:53 +0100},
	doi = {10.1002/qua.24438},
	journal = {Int. J. Quantum Chem.},
	pages = {2019--2039},
	title = {TD-DFT Benchmarks: A Review},
	volume = {113},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1002/qua.24438}}

@article{Sneskov_2012,
	abstract = {Abstract We review coupled cluster (CC) theory for electronically excited states. We outline the basics of a CC response theory framework that allows the transfer of the attractive accuracy and convergence properties associated with CC methods over to the calculation of electronic excitation energies and properties. Key factors affecting the accuracy of CC excitation energy calculations are discussed as are some of the key CC models in this field. To aid both the practitioner as well as the developer of CC excited state methods, we also briefly discuss the key computational steps in a working CC response implementation. Approaches aimed at extending the application range of CC excited state methods either in terms of molecular size and phenomena or in terms of environment (solution and proteins) are also discussed. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods},
	author = {Sneskov, Kristian and Christiansen, Ove},
	date-added = {2020-12-05 20:57:44 +0100},
	date-modified = {2020-12-05 20:57:44 +0100},
	doi = {https://doi.org/10.1002/wcms.99},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {566--584},
	title = {Excited State Coupled Cluster Methods},
	volume = {2},
	year = {2012},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.99},
	Bdsk-Url-2 = {https://doi.org/10.1002/wcms.99}}

@article{Krylov_2006,
	author = {Krylov, Anna I.},
	date-added = {2020-12-05 20:57:32 +0100},
	date-modified = {2020-12-05 20:57:32 +0100},
	doi = {10.1021/ar0402006},
	journal = {Acc. Chem. Res.},
	pages = {83-91},
	title = {Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals},
	volume = {39},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1021/ar0402006}}

@article{Piecuch_2002,
	author = {Piotr Piecuch and Karol Kowalski and Ian S. O. Pimienta and Michael J. Mcguire},
	date-added = {2020-12-05 20:57:24 +0100},
	date-modified = {2020-12-05 20:57:24 +0100},
	doi = {10.1080/0144235021000053811},
	journal = {Int. Rev. Phys. Chem.},
	pages = {527-655},
	publisher = {Taylor & Francis},
	title = {Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches},
	volume = {21},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1080/0144235021000053811}}

@article{Puschnig_2002,
	author = {Puschnig, Peter and Ambrosch-Draxl, Claudia},
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	date-modified = {2020-10-28 14:36:34 +0100},
	doi = {10.1103/PhysRevLett.89.056405},
	issue = {5},
	journal = {Phys. Rev. Lett.},
	month = {Jul},
	numpages = {4},
	pages = {056405},
	publisher = {American Physical Society},
	title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
	volume = {89},
	year = {2002},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.89.056405}}

@article{Horst_1999,
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	numpages = {0},
	pages = {4413--4416},
	publisher = {American Physical Society},
	title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening},
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	year = {1999},
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	title = {Efficient Scheme for GW Quasiparticle Band-Structure Calculations with Aapplications to Bulk Si and to the Si(001)-(2\ifmmode\times\else\texttimes\fi{}1) Surface},
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@article{Rohlfing_1998,
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@article{Rohlfing_1999a,
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@article{Rohlfing_1999b,
	author = {Rohlfing, Michael and Louie, Steven G.},
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	publisher = {American Physical Society},
	title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
	volume = {83},
	year = {1999},
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@article{Rohlfing_2012,
	author = {Rohlfing, Michael},
	date-added = {2020-10-28 14:34:35 +0100},
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	publisher = {American Physical Society},
	title = {Redshift of Excitons in Carbon Nanotubes Caused by the Environment Polarizability},
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	volume = {108},
	year = {2012},
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@article{Li_2016,
	author = {Li, Zhendong and Liu, Wenjian},
	date-added = {2020-10-28 14:21:46 +0100},
	date-modified = {2020-10-28 14:21:52 +0100},
	doi = {10.1021/acs.jctc.5b01158},
	eprint = {https://doi.org/10.1021/acs.jctc.5b01158},
	journal = {Journal of Chemical Theory and Computation},
	note = {PMID: 26672389},
	number = {1},
	pages = {238-260},
	title = {Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet--Doublet Transitions},
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	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01158}}

@article{Li_2010,
	author = {Li,Zhendong and Liu,Wenjian},
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	doi = {10.1063/1.3463799},
	journal = {J. Chem. Phys.},
	number = {6},
	pages = {064106},
	title = {Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory},
	volume = {133},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3463799}}

@article{Li_2011b,
	author = {Li,Zhendong and Liu,Wenjian},
	date-added = {2020-10-28 14:18:56 +0100},
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	pages = {194106},
	title = {Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation},
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	year = {2011},
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@article{Li_2011a,
	author = {Li,Zhendong and Liu,Wenjian and Zhang,Yong and Suo,Bingbing},
	date-added = {2020-10-28 14:18:03 +0100},
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	pages = {134101},
	title = {Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application},
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	year = {2011},
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@article{Casanova_2020,
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	journal = {Phys. Chem. Chem. Phys.},
	pages = {4326},
	title = {Spin-Flip Methods in Quantum Chemistry},
	volume = {22},
	year = {2020},
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@article{Zhang_2004,
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@article{Marut_2020,
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	title = {Weight dependence of local exchange-correlation functionals in ensemble density-functional theory: double excitations in two-electron systems},
	year = {advance article},
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@article{Bottcher_1974,
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@article{Madden_1963,
	author = {R. P. Madden and K. Codling},
	date-added = {2020-10-20 11:38:50 +0200},
	date-modified = {2020-10-20 11:38:50 +0200},
	doi = {10.1103/PhysRevLett.10.516},
	journal = {Phys. Rev. Lett.},
	pages = {516},
	title = {New Autoionizing Atomic Energy Levels in He, Ne, and Ar},
	volume = {10},
	year = {1963},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.10.516}}

@article{Hesselmann_2011,
	author = {He{\ss}elmann,Andreas and G{\"o}rling,Andreas},
	date-added = {2020-10-16 09:43:08 +0200},
	date-modified = {2020-10-16 09:54:24 +0200},
	doi = {10.1063/1.3517312},
	journal = {The Journal of Chemical Physics},
	number = {3},
	pages = {034120},
	title = {Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree--Fock},
	volume = {134},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3517312}}

@article{Hellgren_2012,
	author = {Hellgren, Maria and Gross, E. K. U.},
	date-added = {2020-10-16 09:38:19 +0200},
	date-modified = {2020-10-16 09:54:49 +0200},
	doi = {10.1103/PhysRevA.85.022514},
	journal = {Phys. Rev. A},
	pages = {022514},
	title = {Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory},
	volume = {85},
	year = {2012},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.85.022514},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.85.022514}}

@article{Hellgren_2013,
	author = {Hellgren, Maria and Gross, E. K. U.},
	date-added = {2020-10-16 09:37:50 +0200},
	date-modified = {2020-10-16 09:54:42 +0200},
	doi = {10.1103/PhysRevA.88.052507},
	journal = {Phys. Rev. A},
	pages = {052507},
	title = {Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms},
	volume = {88},
	year = {2013},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.88.052507},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.88.052507}}

@article{Staroverov_1998,
	abstract = {A technique for reducing computational effort in multireference second-order perturbation theory with very large complete active space {\v Z}CAS. SCF reference functions is proposed. This is achieved by construction of an effective Hamiltonian within the space of configurations dominating the reference function expansion. The method is tested on the standard problems of singlet\textendash{}triplet {\v Z}1A1\textendash{}3B1. separation in the CH 2 radical and vertical excitation energies in formaldehyde. Numerical results show that good accuracy can be obtained even with substantially reduced model spaces. q 1998 Elsevier Science B.V. All rights reserved.},
	author = {Staroverov, Viktor N. and Davidson, Ernest R.},
	date-added = {2020-09-01 13:18:30 +0200},
	date-modified = {2020-09-01 13:18:30 +0200},
	doi = {10.1016/S0009-2614(98)01092-6},
	file = {/Users/loos/Zotero/storage/EBHP4UN5/Staroverov and Davidson - 1998 - The reduced model space method in multireference s.pdf},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	month = nov,
	number = {5-6},
	pages = {435-444},
	title = {The Reduced Model Space Method in Multireference Second-Order Perturbation Theory},
	volume = {296},
	year = {1998},
	Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(98)01092-6}}

@article{Rawlings_1983,
	author = {Rawlings, Diane C and Davidson, Ernest R},
	date-added = {2020-09-01 13:18:01 +0200},
	date-modified = {2020-09-01 13:18:20 +0200},
	doi = {10.1016/0009-2614(83)80080-3},
	file = {/Users/loos/Zotero/storage/W9ZT5W8N/RAILINGS and DAVIDSON - 1983 - THE RAYLEIGH-SCHRijDINGER BK METHOD APPLIED TO THE.pdf},
	journal = {Chem. Phys. Lett.},
	number = {5},
	pages = {4},
	title = {{{The Rayleigh}}-{{Schrodinger Bk Method Applied To The Lower Electronic States Of Pyrrole}}},
	volume = {98},
	year = {1983},
	Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(83)80080-3}}

@article{Davidson_1981,
	author = {Davidson, Ernest R. and McMurchie, Larry E. and Day, Sheryl J.},
	date-added = {2020-09-01 13:17:55 +0200},
	date-modified = {2020-09-01 13:17:55 +0200},
	doi = {10.1063/1.440954},
	file = {/Users/loos/Zotero/storage/BWUPHNX4/Davidson et al. - 1981 - The iBi sub iKi sub method Applica.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {10},
	pages = {5491--5496},
	shorttitle = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method},
	title = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method: {{Application}} to Methylene},
	volume = {74},
	year = {1981},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.440954}}

@article{Nitzsche_1978b,
	abstract = {A b initio SCF-CI calculations have been performed on several states of N-methylacetamide near the ground-state equilibrium geometry. The 3 m * state is predicted to lie about 0.5-0.6 eV above the 3 n \textasciitilde{} s*tate. The 3 n \textasciitilde{} s*tate is expected to lie about 0.2-0.3 eV below the experimental l n r * state at 5.5 eV. The I K K * , IK\textasciitilde{}P,,and ln3p configurations are predicted to be strongly mixed, giving three states of large oscillator strength in the region of the broad V band of the absorption spectrum.},
	author = {Nitzsche, Larry E. and Davidson, Ernest R.},
	date-added = {2020-09-01 13:17:49 +0200},
	date-modified = {2020-09-01 13:17:49 +0200},
	doi = {10.1021/ja00491a013},
	file = {/Users/loos/Zotero/storage/DVYMZD27/Nitzsche and Davidson - 1978 - Ab initio calculation of some vertical excitation .pdf},
	issn = {0002-7863},
	journal = {J. Am. Chem. Soc.},
	language = {en},
	month = nov,
	number = {23},
	pages = {7201--7204},
	title = {Ab Initio Calculation of Some Vertical Excitation Energies of {{N}}-Methylacetamide},
	volume = {100},
	year = {1978},
	Bdsk-Url-1 = {https://doi.org/10.1021/ja00491a013}}

@article{LiManni_2013,
	abstract = {A new multiconfigurational quantum chemical method, SplitGAS, is presented. The configuration interaction expansion, generated from a generalized active space, GAS, wave function is split in two parts, a principal part containing the most relevant configurations and an extended part containing less relevant, but not negligible, configurations. The partition is based on an orbital criterion. The SplitGAS method has been employed to study the HF, N2, and Cr2 molecules. The results on these systems, especially on the challenging, multiconfigurational Cr2 molecule, are satisfactory. While SplitGAS is comparable with the GASSCF method in terms of memory requirements, it performs better than the complete active space method followed by second-order perturbation theory, CASPT2, in terms of equilibrium bond length, dissociation energy, and vibrational properties.},
	author = {Li Manni, Giovanni and Ma, Dongxia and Aquilante, Francesco and Olsen, Jeppe and Gagliardi, Laura},
	date-added = {2020-09-01 13:17:43 +0200},
	date-modified = {2020-09-01 13:17:43 +0200},
	doi = {10.1021/ct400046n},
	file = {/Users/loos/Zotero/storage/TKY5BQKF/Li Manni et al. - 2013 - SplitGAS Method for Strong Correlation and the Cha.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {3375-3384},
	title = {{{SplitGAS Method}} for {{Strong Correlation}} and the {{Challenging Case}} of {{Cr}} {\textsubscript{2}}},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct400046n}}

@article{Gershgorn_1968,
	author = {Gershgorn, Z. and Shavitt, I.},
	date-added = {2020-09-01 13:17:05 +0200},
	date-modified = {2020-09-01 13:17:05 +0200},
	doi = {10.1002/qua.560020603},
	file = {/Users/loos/Zotero/storage/VPC9E83K/Gershgorn and Shavitt - 1968 - An application of perturbation theory ideas in con.pdf},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	month = nov,
	number = {6},
	pages = {751--759},
	title = {An Application of Perturbation Theory Ideas in Configuration Interaction Calculations},
	volume = {2},
	year = {1968},
	Bdsk-Url-1 = {https://doi.org/10.1002/qua.560020603}}

@article{Malrieu_1985,
	abstract = {The theory of effective Hamiltonians is well established. However, limitations appear in its applicability for many problems in molecular physics and quantum chemistry. The standard effective Hamiltonians may become strongly non-Hermitian when there is a large coupling between the model space, in which they are defined, and the outer space Moreover, in the presence of intruder states, discontinuities appear in the matrix elements of these effective Hamiltonians as a function of the internuclear distances. To solve these difficulties, a new class of effective Hamiltonians (called intermediate Hamiltonians) is presented; only one part of their roots are exact eigen-energies of the full Hamiltonian. The theory of these intermediate Hamiltonians is presented by means of a new wave-operator R which is the analogue of the wave-operator Omega in the theory of effective Hamiltonians. Solutions are obtained by a generalised degenerate perturbation theory (GDPT) and by iterative procedures. Two model systems are numerically solved which demonstrate the good convergence properties of GDPT with respect to standard degenerate perturbation theory (DPT). Continuity of the solutions is also checked in the presence of an intruder state.},
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	date-modified = {2020-09-01 13:19:11 +0200},
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	journal = {J. Phys. A: Math. Theor.},
	month = {apr},
	number = {5},
	pages = {809--826},
	publisher = {{IOP} Publishing},
	title = {Intermediate Hamiltonians as a new class of effective Hamiltonians},
	url = {https://doi.org/10.1088%2F0305-4470%2F18%2F5%2F014},
	volume = {18},
	year = 1985,
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@article{Dvorak_2019b,
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	doi = {10.1103/PhysRevMaterials.3.070801},
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	pages = {070801(R)},
	title = {Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with $GW$/BSE},
	volume = {3},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}}

@article{Dvorak_2019a,
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	date-added = {2020-09-01 12:55:55 +0200},
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	doi = {10.1103/PhysRevB.99.115134},
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	title = {Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions},
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	year = {2019},
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	publisher = {American Physical Society},
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	pages = {567 - 571},
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	school = {Universit{\'e} de Grenoble},
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	title = {{{Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation}}},
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	year = {2016},
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@phdthesis{Rebolini_PhD,
	author = {E. Rebolini},
	date-added = {2020-05-21 09:33:45 +0200},
	date-modified = {2020-05-21 09:36:46 +0200},
	school = {Universit{\'e} Pierre et Marie Curie --- Paris VI},
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	year = {2014},
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@article{Baumeier_2012a,
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	year = {2012},
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	numpages = {4},
	pages = {241405},
	publisher = {American Physical Society},
	title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening},
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	volume = {80},
	year = {2009},
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@misc{QuAcK,
	author = {P. F. Loos},
	date-added = {2020-05-19 16:22:58 +0200},
	date-modified = {2020-05-19 16:22:58 +0200},
	doi = {10.5281/zenodo.3745928},
	note = {\url{https://github.com/pfloos/QuAcK}},
	publisher = {Zenodo},
	title = {{{QuAcK: a software for emerging quantum electronic structure methods}}},
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	year = {2019},
	Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package},
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@article{Loos_2018a,
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	journal = {J. Chem. Theory Comput.},
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	title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
	volume = {14},
	year = {2018},
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@article{Albrecht_1997,
	author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevB.55.10278},
	issue = {16},
	journal = {Phys. Rev. B},
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	numpages = {0},
	pages = {10278--10281},
	publisher = {American Physical Society},
	title = {Ab initio Calculation of the Quasiparticle Spectrum and Excitonic Effects in ${\mathrm{Li}}_{2}$O},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278},
	volume = {55},
	year = {1997},
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@article{Almlof_1991,
	abstract = {It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations.},
	author = {Jan Alml{\"{o}}f},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
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	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {319 - 320},
	title = {Elimination of energy denominators in M{\o}ller---Plesset perturbation theory by a Laplace transform approach},
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	year = {1991},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149180078C},
	Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(91)80078-C}}

@article{Angeli_2012,
	author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1080/00268976.2012.689872},
	issn = {0026-8976, 1362-3028},
	journal = {Mol. Phys.},
	language = {en},
	month = dec,
	number = {23},
	pages = {2963-2968},
	shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction},
	title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case},
	volume = {110},
	year = {2012},
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@article{Azarias_2017,
	author = {Azarias, Clo{\'e} and Habert, Chlo\'{e} and Budz\'{a}k, \check{S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1021/acs.jpca.7b05222},
	eprint = {https://doi.org/10.1021/acs.jpca.7b05222},
	journal = {J. Phys. Chem. A},
	note = {PMID: 28738157},
	number = {32},
	pages = {6122-6134},
	title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions},
	url = {https://doi.org/10.1021/acs.jpca.7b05222},
	volume = {121},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b05222}}

@article{Barth_1995,
	abstract = {A recently derived approximation scheme for the polarisation propagator has been applied in a study of discrete K-shell excitations in N2 and CO. The new scheme referred to as second-order algebraic diagrammatic construction (ADC(2)) provides a direct approach to excitation energies and transition moments and gives a consistent second-order and first-order treatment for transitions to singly and doubly excited states, respectively. The essential computational requisite is a Hermitean eigenvalue problem in the space of single and double excitations on the Hartree-Fock ground state. Spin-free decoupled ADC(2) working equations for the singlet-singlet and singlet-triplet transitions have been formulated and employed. As the only additional approximation, the mixing between configurations with a different number of excited core-level electrons has been neglected. The calculated excitation energies of both the core-valence and core-Rydberg transitions are in very good agreement with the experimental data and are distinctly improved with respect to previous theoretical work, including extended configuration interaction treatments. The authors emphasise the accuracy achieved for the oscillator strengths which yield a very satisfactory description for the intensity ratios of the dipole-allowed transitions. The absolute dipole oscillator strengths are in excellent accord with the experimental values of Kay et al. (1977).},
	author = {A. Barth and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1088/0022-3700/18/5/008},
	journal = {J. Phys. B: At. Mol. Phys.},
	month = {mar},
	number = {5},
	pages = {867--885},
	publisher = {{IOP} Publishing},
	title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method},
	url = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008},
	volume = {18},
	year = 1995,
	Bdsk-Url-1 = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008},
	Bdsk-Url-2 = {https://doi.org/10.1088/0022-3700/18/5/008}}

@article{Bauernschmitt_1996,
	author = {Bauernschmitt,R{\"u}diger and Ahlrichs,Reinhart},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1063/1.471637},
	eprint = {https://doi.org/10.1063/1.471637},
	journal = {J. Chem. Phys.},
	number = {22},
	pages = {9047-9052},
	title = {Stability analysis for solutions of the closed shell Kohn--Sham equation},
	url = {https://doi.org/10.1063/1.471637},
	volume = {104},
	year = {1996},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.471637}}

@article{Baym_1961,
	author = {Baym, Gordon and Kadanoff, Leo P.},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRev.124.287},
	issn = {0031-899X},
	journal = {Phys. Rev.},
	language = {en},
	month = oct,
	number = {2},
	pages = {287--299},
	title = {Conservation {{Laws}} and {{Correlation Functions}}},
	volume = {124},
	year = {1961},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.124.287}}

@article{Baym_1962,
	author = {Baym, Gordon},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRev.127.1391},
	issn = {0031-899X},
	journal = {Phys. Rev.},
	language = {en},
	month = aug,
	number = {4},
	pages = {1391--1401},
	title = {Self-{{Consistent Approximations}} in {{Many}}-{{Body Systems}}},
	volume = {127},
	year = {1962},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.127.1391}}

@article{Beigi_2003,
	author = {Ismail-Beigi, Sohrab and Louie, Steven G.},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRevLett.90.076401},
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	journal = {Phys. Rev. Lett.},
	month = {Feb},
	numpages = {4},
	pages = {076401},
	publisher = {American Physical Society},
	title = {Excited-State Forces within a First-Principles Green's Function Formalism},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401},
	volume = {90},
	year = {2003},
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@article{Benedict_1998,
	author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRevLett.80.4514},
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	journal = {Phys. Rev. Lett.},
	month = {May},
	numpages = {0},
	pages = {4514--4517},
	publisher = {American Physical Society},
	title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation},
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	volume = {80},
	year = {1998},
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@article{Bernardi_1990,
	author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1021/ja00161a013},
	issn = {0002-7863},
	journal = {Journal of the American Chemical Society},
	language = {en},
	month = feb,
	number = {5},
	pages = {1737-1744},
	shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions},
	title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections},
	volume = {112},
	year = {1990},
	Bdsk-Url-1 = {https://doi.org/10.1021/ja00161a013}}

@article{Bernardi_1996,
	author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1039/cs9962500321},
	issn = {0306-0012, 1460-4744},
	journal = {Chem. Soc. Rev.},
	language = {en},
	number = {5},
	pages = {321},
	title = {Potential Energy Surface Crossings in Organic Photochemistry},
	volume = {25},
	year = {1996},
	Bdsk-Url-1 = {https://doi.org/10.1039/cs9962500321}}

@article{Blase_1994,
	author = {Blase, X. and Zhu, Xuejun and Louie, Steven G.},
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	doi = {10.1103/PhysRevB.49.4973},
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	journal = {Phys. Rev. B},
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	pages = {4973--4980},
	publisher = {American Physical Society},
	title = {Self-Energy Effects on the Surface-State Energies of H-Si(111)1\ifmmode\times\else\texttimes\fi{}1},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.49.4973},
	volume = {49},
	year = {1994},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.49.4973},
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@article{Blase_1995,
	author = {Blase, X. and Rubio, Angel and Louie, Steven G. and Cohen, Marvin L.},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRevB.51.6868},
	issue = {11},
	journal = {Phys. Rev. B},
	month = {Mar},
	numpages = {0},
	pages = {6868--6875},
	publisher = {American Physical Society},
	title = {Quasiparticle Band Structure of Bulk Hexagonal Boron Nitride and Related Systems},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868},
	volume = {51},
	year = {1995},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.51.6868}}

@article{Blase_2011,
	author = {Blase,X. and Attaccalite,C.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-21 08:47:22 +0200},
	doi = {10.1063/1.3655352},
	journal = {Appl. Phys. Lett.},
	number = {17},
	pages = {171909},
	title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes within the Many-Body Bethe-Salpeter Approach},
	volume = {99},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3655352}}

@article{Blase_2018,
	author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1039/C7CS00049A},
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	journal = {Chem. Soc. Rev.},
	pages = {1022-1043},
	publisher = {The Royal Society of Chemistry},
	title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges},
	url = {http://dx.doi.org/10.1039/C7CS00049A},
	volume = {47},
	year = {2018},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}}

@article{Botti_2004,
	author = {Botti, Silvana and Sottile, Francesco and Vast, Nathalie and Olevano, Valerio and Reining, Lucia and Weissker, Hans-Christian and Rubio, Angel and Onida, Giovanni and Del Sole, Rodolfo and Godby, R. W.},
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	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevB.69.155112},
	issue = {15},
	journal = {Phys. Rev. B},
	month = {Apr},
	numpages = {14},
	pages = {155112},
	publisher = {American Physical Society},
	title = {Long-Range Contribution to the Exchange-Correlation Kernel of Time-Dependent Density Functional Theory},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112},
	volume = {69},
	year = {2004},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.69.155112}}

@article{Bredas_2014,
	author = {Bredas, Jean-Luc},
	date-added = {2020-05-18 21:40:28 +0200},
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	file = {/Users/loos/Zotero/storage/QZ92N6TD/Bredas - 2014 - Mind the gap!.pdf},
	issn = {2051-6347, 2051-6355},
	journal = {Mater. Horiz.},
	language = {en},
	number = {1},
	pages = {17-19},
	title = {Mind the Gap!},
	volume = {1},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1039/C3MH00098B}}

@article{Bruneval_2008,
	author = {Bruneval, Fabien and Gonze, Xavier},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevB.78.085125},
	issue = {8},
	journal = {Phys. Rev. B},
	month = {Aug},
	numpages = {9},
	pages = {085125},
	publisher = {American Physical Society},
	title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125},
	volume = {78},
	year = {2008},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125},
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@article{Bruneval_2015,
	author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B.},
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	number = {24},
	pages = {244101},
	title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules},
	volume = {142},
	year = {2015},
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@article{Bruneval_2016,
	author = {Bruneval, Fabien and Rangel, Tonatiuh and Hamed, Samia M. and Shao, Meiyue and Yang, Chao and Neaton, Jeffrey B.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1016/j.cpc.2016.06.019},
	file = {/Users/loos/Zotero/storage/CHGLK37T/Bruneval_2016a.pdf},
	issn = {00104655},
	journal = {Comput. Phys. Commun.},
	language = {en},
	month = nov,
	pages = {149--161},
	shorttitle = {Molgw 1},
	title = {Molgw 1: {{Many}}-Body Perturbation Theory Software for Atoms, Molecules, and Clusters},
	volume = {208},
	year = {2016},
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@article{Campillo_1999,
	author = {Campillo, I. and Pitarke, J. M. and Rubio, A. and Zarate, E. and Echenique, P. M.},
	date-added = {2020-05-18 21:40:28 +0200},
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	issue = {11},
	journal = {Phys. Rev. Lett.},
	month = {Sep},
	numpages = {0},
	pages = {2230--2233},
	publisher = {American Physical Society},
	title = {Inelastic Lifetimes of Hot Electrons in Real Metals},
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	volume = {83},
	year = {1999},
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@article{Caruso_2013,
	author = {Caruso, Fabio and Rohr, Daniel R. and Hellgren, Maria and Ren, Xinguo and Rinke, Patrick and Rubio, Angel and Scheffler, Matthias},
	date-added = {2020-05-18 21:40:28 +0200},
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	month = apr,
	number = {14},
	pages = {146403},
	shorttitle = {Bond {{Breaking}} and {{Bond Formation}}},
	title = {Bond {{Breaking}} and {{Bond Formation}}: {{How Electron Correlation}} Is {{Captured}} in {{Many}}-{{Body Perturbation Theory}} and {{Density}}-{{Functional Theory}}},
	volume = {110},
	year = {2013},
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@article{Caruso_2016,
	author = {F. Caruso and M. Dauth and M. J. {van Setten} and P. Rinke},
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	title = {Benchmark of GW Approaches for the GW100 Test Set},
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@inbook{Casida_1995,
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@article{Casida_1998,
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	language = {en},
	month = mar,
	number = {11},
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	title = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: {{Characterization}} and Correction of the Time-Dependent Local Density Approximation Ionization Threshold},
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	year = {1998},
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@article{Casida_2000,
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	language = {en},
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	number = {20},
	pages = {8918-8935},
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	title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra},
	volume = {113},
	year = {2000},
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	volume = {103},
	year = {1995},
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@article{Colonna_2014,
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@article{Jacquemin_2015b,
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@article{Jacquemin_2017a,
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@article{Jacquemin_2017b,
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@article{Korbel_2014,
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@article{Lu_2017,
	abstract = {We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in χ0 by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.},
	author = {Jianfeng Lu and Kyle Thicke},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {https://doi.org/10.1016/j.jcp.2017.09.012},
	issn = {0021-9991},
	journal = {J. Comput. Phys.},
	keywords = {Electronic structure theory, Density fitting, Random phase approximation, Fast algorithms, Contour integral},
	pages = {187 - 202},
	title = {Cubic Scaling Algorithms for RPA Correlation Using Interpolative Separable Density Fitting},
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	volume = {351},
	year = {2017},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S002199911730671X},
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@article{Ma_2009b,
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@article{Olevano_2019,
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@article{Ping_2013,
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@article{Sharifzadeh_2013,
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	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.75.235102}}

@article{Sottile_2003,
	author = {Francesco Sottile and Valerio Olevano and Lucia Reining},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRevLett.91.056402},
	journal = {Phys. Rev. Lett.},
	pages = {056402},
	title = {Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory},
	volume = {91},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.91.056402}}

@article{Stan_2009,
	author = {Stan, Adrian and Dahlen, Nils Erik and {van Leeuwen}, Robert},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1063/1.3089567},
	file = {/Users/loos/Zotero/storage/M4YMAWCH/Stan_2009.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = mar,
	number = {11},
	pages = {114105},
	title = {Levels of Self-Consistency in the {{GW}} Approximation},
	volume = {130},
	year = {2009},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3089567}}

@article{Stein_2009,
	author = {Stein, Tamar and Kronik, Leeor and Baer, Roi},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2021-01-11 09:20:50 +0100},
	doi = {10.1021/ja8087482},
	journal = {J. Am. Chem. Soc.},
	number = {8},
	pages = {2818-2820},
	title = {Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory},
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	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1021/ja8087482}}

@article{Stein_2010,
	author = {Tamar Stein and Helen Eisenberg and Leeor Kronik and Roi Baer},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRevLett.105.266802},
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	pages = {266802},
	title = {Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method},
	volume = {105},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.105.266802}}

@article{Stein_2012,
	author = {Tamar Stein and Jochen Autschbach and Niranjan Govind and Leeor Kronik and Roi Baer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
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	journal = {J. Phys. Chem. Lett.},
	pages = {3740},
	title = {Curvature and Frontier Orbital Energies in Density Functional Theory},
	volume = {3},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/jz3015937}}

@article{Strinati_1980,
	author = {Strinati, G. and Mattausch, H. J. and Hanke, W.},
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	doi = {10.1103/PhysRevLett.45.290},
	issue = {4},
	journal = {Phys. Rev. Lett.},
	month = {Jul},
	numpages = {0},
	pages = {290--294},
	publisher = {American Physical Society},
	title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal},
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	volume = {45},
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	Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.45.290}}

@article{Strinati_1988,
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	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1007/BF02725962},
	journal = {Riv. Nuovo Cimento},
	pages = {1--86},
	title = {Application of the {{Green}}'s Functions Method to the Study of the Optical Properties of Semiconductors},
	volume = {11},
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@article{Toulouse_2005,
	author = {J. Toulouse and P. Gori-Giorgi and A. Savin},
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	title = {A Short-Range Correlation Energy Density Functional With Multi-Determinantal Reference},
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@article{Trofimov_1997,
	abstract = {The electronic excitation spectrum of pyrrole is studied using a polarization propagator method referred to as the second-order algebraic-diagrammatic construction (ADC(2)), along with a simple model for vibrational excitation accounting for all totally symmetric modes. The method describes the optical absorption profile of pyrrole with an expected accuracy of 0.2 -- 0.4 eV for the vertical excitation energies. The vibrational analysis provides for detailed additional spectroscopic information. In the singlet spectrum, besides the ns, np and nd (n = 3,4) Rydberg excitations, three π-π∗ valence transitions, V′(1A1), V(1B2) and V(1A1) can clearly be distinguished. No evidence is found for Rydberg-valence interaction near the equilibrium geometry. Substantial vibrational widths and distinct vibrational excitation patterns are predicted for the Rydberg series converging to the first and second ionization thresholds. Some new assignments of major spectral features are proposed. The long-wave absorption maximum in the 5.6 -- 6.6. eV region is explained exclusively by the presence of Rydberg transitions, while the most intense absorption in the short-wave band system (7.0 -- 8.3 ev) predominantly originates from the V(1B2) and V(1A1) valence transitions.},
	author = {A.B. Trofimov and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {https://doi.org/10.1016/S0301-0104(96)00303-5},
	issn = {0301-0104},
	journal = {Chem. Phys.},
	number = {2},
	pages = {153--170},
	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole},
	url = {http://www.sciencedirect.com/science/article/pii/S0301010496003035},
	volume = {214},
	year = {1997},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003035},
	Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00303-5}}

@article{Trofimov_1997b,
	abstract = {The electronic spectrum of furan is investigated theoretically beyond the previous vertical-electronic description. A polarization propagator method referred to as second-order algebraic-diagrammatic construction (ADC(2)) has been used in the electronic structure calculations. The vibrational excitation accompanying the electronic transitions is described with the aid of a linear electron-vibrational coupling model. The spectral information thereby obtained permits extensive comparison with experiment. The average accuracy of the present method, estimated by comparing adiabatic transition energies, is better than 0.4 eV. Only for the lowest π-π∗ valance transition, V′(1A1) and V′(1B2), and for the Rydberg excitations agree The results for the other π-π∗ valence transitions, V(1B2), and for the Rydberg excitations agree well with findings of previous experimental and theoretical work. A (multistate) vibronic coupling effect involving the V′(1A1) and V(1B2) valence transitions and the 3s(1A2 Rydberg excitation is suggested as the reason for the highly diffuse character of the 5.7--6.7 eV photoabsorption band.},
	author = {A.B. Trofimov and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
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	issn = {0301-0104},
	journal = {Chem. Phys.},
	number = {2},
	pages = {175--190},
	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan},
	url = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
	volume = {224},
	year = {1997},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
	Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00256-5}}

@article{Umari_2010,
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	doi = {10.1103/PhysRevB.81.115104},
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	journal = {Phys. Rev. B},
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	numpages = {5},
	pages = {115104},
	publisher = {American Physical Society},
	title = {GW quasiparticle spectra from occupied states only},
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	volume = {81},
	year = {2010},
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@article{Verdozzi_1995,
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	year = {1995},
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@article{Veril_2018,
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	pages = {5220},
	title = {Unphysical Discontinuities in GW Methods},
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	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00745}}

@article{Vinson_2011,
	author = {Vinson, J. and Rehr, J. J. and Kas, J. J. and Shirley, E. L.},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRevB.83.115106},
	issue = {11},
	journal = {Phys. Rev. B},
	month = {Mar},
	numpages = {7},
	pages = {115106},
	publisher = {American Physical Society},
	title = {Bethe-Salpeter equation calculations of core excitation spectra},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106},
	volume = {83},
	year = {2011},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106},
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@article{Walker_2006,
	author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano},
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	numpages = {4},
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	publisher = {American Physical Society},
	title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy},
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	volume = {96},
	year = {2006},
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@article{Wilhelm_2018,
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	date-added = {2020-05-18 21:40:28 +0200},
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	eprint = {https://doi.org/10.1021/acs.jpclett.7b02740},
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	note = {PMID: 29280376},
	number = {2},
	pages = {306-312},
	title = {Toward GW Calculations on Thousands of Atoms},
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	volume = {9},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b02740}}

@article{Yabana_1996,
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	pages = {4484--4487},
	publisher = {American Physical Society},
	title = {Time-Dependent Local-Density Approximation in Real Time},
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@article{Yin_2013,
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	month = {May},
	numpages = {20},
	pages = {021011},
	publisher = {American Physical Society},
	title = {Correlation-Enhanced Electron-Phonon Coupling: Applications of $GW$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-${T}_{c}$ Superconductors},
	url = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011},
	volume = {3},
	year = {2013},
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@article{Zhang_2013,
	author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao},
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	title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation},
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@article{Ziaei_2016,
	author = {Ziaei,Vafa and Bredow,Thomas},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1063/1.4966920},
	eprint = {https://doi.org/10.1063/1.4966920},
	journal = {The Journal of Chemical Physics},
	number = {17},
	pages = {174305},
	title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment},
	url = {https://doi.org/10.1063/1.4966920},
	volume = {145},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4966920}}

@article{Golze_2019,
	author = {Golze, Dorothea and Dvorak, Marc and Rinke, Patrick},
	date-added = {2020-05-18 21:37:56 +0200},
	date-modified = {2020-06-20 13:49:12 +0200},
	doi = {10.3389/fchem.2019.00377},
	journal = {Front. Chem.},
	pages = {377},
	title = {The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy},
	volume = {7},
	year = {2019},
	Bdsk-Url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377},
	Bdsk-Url-2 = {https://doi.org/10.3389/fchem.2019.00377}}

@misc{MRCC,
	author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.},
	date-added = {2020-03-20 19:18:12 +0100},
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	title = {MRCC, Quantum Chemical Program},
	year = {2017}}

@incollection{Hattig_2005c,
	author = {Christof H{\"a}ttig},
	booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)},
	date-added = {2020-02-08 14:52:12 +0100},
	date-modified = {2020-02-08 14:52:20 +0100},
	doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0},
	editor = {H.J. \AA\ Jensen},
	issn = {0065-3276},
	pages = {37--60},
	publisher = {Academic Press},
	series = {Advances in Quantum Chemistry},
	title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)},
	url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
	volume = {50},
	year = {2005},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}}

@article{Psi4,
	author = {Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, U{\u g}ur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, J{\'e}r{\^o}me F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},
	date-added = {2020-02-08 14:50:26 +0100},
	date-modified = {2020-02-08 14:50:26 +0100},
	doi = {10.1021/acs.jctc.7b00174},
	eprint = {https://doi.org/10.1021/acs.jctc.7b00174},
	journal = {J. Chem. Theory Comput.},
	note = {PMID: 28489372},
	number = {7},
	pages = {3185--3197},
	title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability},
	url = {https://doi.org/10.1021/acs.jctc.7b00174},
	volume = {13},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}}

@article{Harding_2008,
	author = {M. E. Harding and J. Vazquez and B. Ruscic and A. K. Wilson and J. Gauss and J. F. Stanton},
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	doi = {10.1063/1.2835612},
	journal = {J. Chem. Phys.},
	pages = {114111},
	title = {High-Accuracy Extrapolated ab Initio Thermochemistry. III. Additional Improvements and Overview},
	volume = {128},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2835612}}

@article{dalton,
	author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans},
	date-added = {2020-01-26 13:32:47 +0100},
	date-modified = {2020-01-26 13:32:47 +0100},
	doi = {10.1002/wcms.1172},
	issn = {1759-0884},
	journal = {WIREs Comput. Mol. Sci.},
	number = {3},
	pages = {269--284},
	title = {The Dalton Quantum Chemistry Program System},
	url = {http://dx.doi.org/10.1002/wcms.1172},
	volume = {4},
	year = {2014},
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@article{Chr95,
	abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. },
	author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
	date-added = {2020-01-26 13:24:49 +0100},
	date-modified = {2020-01-26 13:24:49 +0100},
	doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
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	file = {/Users/loos/Zotero/storage/GVIXPN3P/Bande et al. - 2006 - Rydberg states with quantum Monte Carlo.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = mar,
	number = {11},
	pages = {114114},
	title = {Rydberg States with Quantum {{Monte Carlo}}},
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	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2180773}}

@article{Bande_2008,
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	pages = {3371},
	publisher = {Royal Society of Chemistry (RSC)},
	title = {Vanadium oxide compounds with quantum Monte Carlo},
	url = {http://dx.doi.org/10.1039/b803571g},
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@article{Barca_2018a,
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	doi = {10.1021/acs.jctc.7b00994},
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	title = {Simple {{Models}} for {{Difficult Electronic Excitations}}},
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@article{Barca_2018b,
	author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
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	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory. Comput.},
	language = {en},
	month = jan,
	number = {1},
	pages = {9-13},
	shorttitle = {Excitation {{Number}}},
	title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}

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@article{Berge_s_2008,
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@article{Blunt_2015,
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	doi = {10.1063/1.4932595},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = oct,
	number = {13},
	pages = {134117},
	title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}},
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@article{Blunt_2017,
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	doi = {10.1063/1.4998197},
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	language = {en},
	month = nov,
	number = {19},
	pages = {194101},
	shorttitle = {Charge-Transfer Excited States},
	title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}}

@article{Blunt_2018,
	author = {N. S. Blunt},
	date-added = {2020-01-01 21:36:51 +0100},
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	title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo},
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@article{Boblest_2014,
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@article{Boggio-Pasqua_2000,
	abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.},
	author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1016/S0166-1280(00)00442-5},
	file = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf},
	issn = {01661280},
	journal = {Journal of Molecular Structure: THEOCHEM},
	language = {en},
	month = oct,
	number = {1-3},
	pages = {159-167},
	title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule},
	volume = {531},
	year = {2000},
	Bdsk-Url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}}

@article{Boggio-Pasqua_2004,
	author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1063/1.1690756},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {17},
	pages = {7849-7860},
	title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene},
	volume = {120},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1690756}}

@article{Boggio-Pasqua_2007,
	author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-06-19 21:54:14 +0200},
	doi = {10.1021/jo070452v},
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	pages = {4497--4503},
	title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}},
	volume = {72},
	year = {2007},
	Bdsk-Url-1 = {https://doi.org/10.1021/jo070452v}}

@article{Bomble_2004,
	author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.1780159},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = sep,
	number = {11},
	pages = {5236-5240},
	title = {On the Vertical Excitation Energy of Cyclopentadiene},
	volume = {121},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}}

@article{Booth_2009,
	author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3193710},
	file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	month = aug,
	number = {5},
	pages = {054106},
	shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
	title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
	url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
	urldate = {2017-11-13},
	volume = {131},
	year = {2009},
	Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}}

@article{Booth_2011,
	author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3624383},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = aug,
	number = {8},
	pages = {084104},
	shorttitle = {Breaking the Carbon Dimer},
	title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
	volume = {135},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}}

@article{Borgoo_2015,
	abstract = {This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn\textendash{}Sham orbital energy difference $\epsilon$1 - $\epsilon$0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[$\rho$]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.},
	address = {Athens, Greece},
	author = {Borgoo, Alex and Teale, Andy M. and Helgaker, Trygve},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4938857},
	file = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf},
	journal = {AIP Conf. Proc.},
	language = {en},
	pages = {090049},
	title = {Excitation Energies from Ensemble {{DFT}}},
	volume = {1702},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4938857}}

@article{Boschen_2014,
	author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-013-1425-x},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	month = feb,
	number = {2},
	title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
	volume = {133},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}}

@article{Bouabca_2009,
	author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3086023},
	file = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = mar,
	number = {11},
	pages = {114107},
	shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions},
	title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein},
	volume = {130},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3086023}}

@incollection{Bressanini_2001,
	author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
	booktitle = {Recent Advances in Quantum Monte Carlo Methods},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka},
	publisher = {World Scientfic},
	title = {What do we know about wave function nodes?},
	volume = {2},
	year = {2001}}

@article{Bressanini_2005a,
	author = {D. Bressanini and P. J. Reynolds},
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	title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
	volume = {95},
	year = {2005}}

@article{Bressanini_2005b,
	author = {D. Bressanini and G. Morosi and S. Tarasco},
	date-added = {2020-01-01 21:36:51 +0100},
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	title = {An investigation of nodal structures and the construction of trial wave functions},
	volume = {123},
	year = {2005}}

@article{Bressanini_2008,
	author = {D. Bressanini and G. Morosi},
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	volume = {129},
	year = {2008}}

@article{Bressanini_2012,
	author = {D. Bressanini},
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	title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions},
	volume = {86},
	year = {2012}}

@article{Bridgeman_2000,
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	date-added = {2020-01-01 21:36:51 +0100},
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	pages = {211--218},
	publisher = {Royal Society of Chemistry (RSC)},
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@article{Budzak_2017,
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	doi = {https://doi.org/10.1016/j.cplett.2006.07.027},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {241 - 244},
	title = {Correlated wave functions for the ground state of the atoms Li through Kr},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
	volume = {428},
	year = {2006},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}

@article{Buendia_2013,
	author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {https://doi.org/10.1016/j.cplett.2012.12.055},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {Supplement C},
	pages = {12 - 17},
	title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
	volume = {559},
	year = {2013},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}}

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	doi = {10.1007/BF00528266},
	issn = {0040-5744, 1432-2234},
	journal = {Theor. Chem. Acc.},
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@article{Buenker_2014,
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	date-added = {2020-01-01 21:36:51 +0100},
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	file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	month = apr,
	number = {4},
	pages = {1468},
	title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
	url = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
	urldate = {2017-11-13},
	volume = {133},
	year = {2014},
	Bdsk-Url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
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@article{Bunge_2006,
	author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
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	doi = {10.1063/1.2207621},
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	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	month = jul,
	number = {1},
	pages = {014108},
	title = {Select-divide-and-conquer method for large-scale configuration interaction},
	url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
	urldate = {2017-11-17},
	volume = {125},
	year = {2006},
	Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
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	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jun},
	number = {23},
	pages = {234105},
	publisher = {AIP Publishing},
	title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
	url = {http://dx.doi.org/10.1063/1.2741534},
	volume = {126},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2741534}}

@article{Burkatzki_2008,
	author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1063/1.2987872},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Oct},
	number = {16},
	pages = {164115},
	publisher = {AIP Publishing},
	title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
	url = {http://dx.doi.org/10.1063/1.2987872},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}}

@article{Burnett_1993,
	author = {K. Burnett and V. C. Reed and P. L. Knight},
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	journal = {J. Phys. B: At. Mol. Opt. Phys.},
	pages = {561},
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@article{Bytautas_2009,
	author = {Bytautas, Laimutis and Ruedenberg, Klaus},
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	doi = {10.1016/j.chemphys.2008.11.021},
	issn = {0301-0104},
	journal = {Chem. Phys.},
	month = {Feb},
	number = {1-3},
	pages = {64--75},
	publisher = {Elsevier BV},
	title = {A priori identification of configurational deadwood},
	url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021},
	volume = {356},
	year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}}

@article{Caffarel_2005,
	author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2011393},
	journal = {J. Chem. Phys.},
	number = {9},
	pages = {094102},
	title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom},
	url = {https://doi.org/10.1063/1.2011393},
	volume = {123},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2011393},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2011393}}

@article{Caffarel_2007,
	author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/physrevlett.99.153001},
	issn = {1079-7114},
	journal = {Phys. Rev. Lett.},
	month = {Oct},
	number = {15},
	publisher = {American Physical Society (APS)},
	title = {Multireference Quantum Monte Carlo Study of theO4Molecule},
	url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
	volume = {99},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}}

@article{Caffarel_2009,
	author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-009-0713-y},
	issn = {1432-2234},
	journal = {Theor. Chem. Acc.},
	month = {Dec},
	number = {3-4},
	pages = {275--287},
	publisher = {Springer Nature},
	title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
	url = {http://dx.doi.org/10.1007/s00214-009-0713-y},
	volume = {126},
	year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}}

@article{Caffarel_2010,
	author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3457364},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044111},
	title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
	url = {https://doi.org/10.1063/1.3457364},
	volume = {133},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3457364},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3457364}}

@article{Caffarel_2014,
	author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/ct5004252},
	issn = {1549-9626},
	journal = {J. Chem. Theory Comput.},
	month = {Dec},
	number = {12},
	pages = {5286--5296},
	publisher = {American Chemical Society (ACS)},
	title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule},
	url = {http://dx.doi.org/10.1021/ct5004252},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}}

@article{Caffarel_2016,
	author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4947093},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Apr},
	number = {15},
	pages = {151103},
	publisher = {AIP Publishing},
	title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
	url = {http://dx.doi.org/10.1063/1.4947093},
	volume = {144},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}}

@inbook{Caffarel_2016b,
	author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
	booktitle = {Recent Progress in Quantum Monte Carlo},
	chapter = {2},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/bk-2016-1234.ch002},
	pages = {15-46},
	title = {Using CIPSI Nodes in Diffusion Monte Carlo},
	url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
	year = {2016},
	Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
	Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}}

@article{Cai_2000c,
	author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.1312826},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {7084--7096},
	title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
	url = {https://doi.org/10.1063/1.1312826},
	volume = {113},
	year = {2000},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}

@article{Caricato_2010,
	author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	journal = {J. Chem. Theory Comput.},
	pages = {370--383},
	title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment},
	volume = {6},
	year = 2010}

@article{Carrascal_2015,
	abstract = {This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in this elementary example, where the exact ground-state energy and site occupations can be found analytically, there is much to be explained in terms of the underlying logic and aims of density functional theory. Although the usual solution is analytic, the density functional is given only implicitly. We overcome this difficulty using the Levy\textendash{}Lieb construction to create a parametrization of the exact function with negligible errors. The symmetric case is most commonly studied, but we find a rich variation in behavior by including asymmetry, as strong correlation physics vies with charge-transfer effects. We explore the behavior of the gap and the many-body Green's function, demonstrating the `failure' of the Kohn\textendash{}Sham (KS) method to reproduce the fundamental gap. We perform benchmark calculations of the occupation and components of the KS potentials, the correlation kinetic energies, and the adiabatic connection. We test several approximate functionals (restricted and unrestricted Hartree\textendash{}Fock and Bethe ansatz local density approximation) to show their successes and limitations. We also discuss and illustrate the concept of the derivative discontinuity. Useful appendices include analytic expressions for density functional energy components, several limits of the exact functional (weak- and strong-coupling, symmetric and asymmetric), various adiabatic connection results, proofs of exact conditions for this model, and the origin of the Hubbard model from a minimal basis model for stretched H2.},
	author = {Carrascal, D J and Ferrer, J and Smith, J C and Burke, K},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1088/0953-8984/27/39/393001},
	file = {/Users/loos/Zotero/storage/LRMWNYEQ/Carrascal et al. - 2015 - The Hubbard dimer a density functional case study.pdf},
	issn = {0953-8984, 1361-648X},
	journal = {J. Phys. Condens. Matter},
	language = {en},
	month = oct,
	number = {39},
	pages = {393001},
	shorttitle = {The {{Hubbard}} Dimer},
	title = {The {{Hubbard}} Dimer: A Density Functional Case Study of a Many-Body Problem},
	volume = {27},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1088/0953-8984/27/39/393001}}

@article{Carrascal_2018,
	abstract = {The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequencydependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequencydependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the groundstate exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. Many exact results, limits, and expansions about those limits are given in the Appendices.},
	author = {Carrascal, Diego J. and Ferrer, Jaime and Maitra, Neepa and Burke, Kieron},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-06-21 21:38:08 +0200},
	doi = {10.1140/epjb/e2018-90114-9},
	journal = {Eur. Phys. J. B},
	pages = {142},
	title = {Linear Response Time-Dependent Density Functional Theory of the {{Hubbard}} Dimer},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90114-9}}

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	author = {M. E. Casida},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1142/9789812830586_0005},
	editor = {D. P. Chong},
	pages = {155--192},
	publisher = {World Scientific, Singapore},
	series = {Recent Advances in Density Functional Methods},
	title = {Time-Dependent Density Functional Response Theory for Molecules},
	year = {1995},
	Bdsk-Url-1 = {https://doi.org/10.1142/9789812830586_0005}}

@article{Casula_2006,
	author = {Casula, Michele},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/physrevb.74.161102},
	issn = {1550-235X},
	journal = {Phys. Rev. B},
	month = {Oct},
	number = {16},
	publisher = {American Physical Society (APS)},
	title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
	url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
	volume = {74},
	year = {2006},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.74.161102}}

@article{Casula_2009,
	author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1016/j.cplett.2009.07.005},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	month = {Aug},
	number = {4-6},
	pages = {255--258},
	publisher = {Elsevier BV},
	title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
	url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
	volume = {477},
	year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}}

@article{Casula_2010,
	author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
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	issn = {1089-7690},
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	month = {Apr},
	number = {15},
	pages = {154113},
	publisher = {AIP Publishing},
	title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
	url = {http://dx.doi.org/10.1063/1.3380831},
	volume = {132},
	year = {2010},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}}

@article{Catalan_2006,
	author = {Catal\'an, J. and {de Paz}, J. L. G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2158992},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jan,
	number = {3},
	pages = {034306},
	shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes},
	title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene},
	volume = {124},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2158992}}

@article{Cave_1988b,
	author = {Cave, Robert J. and Davidson, Ernest R.},
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	language = {en},
	month = feb,
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	title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene},
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@article{Cave_2004,
	author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-06-19 21:18:58 +0200},
	doi = {10.1016/j.cplett.2004.03.051},
	journal = {Chem. Phys. Lett.},
	pages = {39--42},
	title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
	volume = {389},
	year = {2004},
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@inbook{Ceperley_1979,
	author = {D. M. Ceperley and M. H. Kalos},
	date-added = {2020-01-01 21:36:51 +0100},
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	editor = {K. Binder},
	publisher = {Springer Verlag, Berlin},
	title = {Monte Carlo Methods in Statistical Physics},
	year = {1979}}

@article{Ceperley_1980,
	author = {D. M. Ceperley and B. J. Alder},
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	date-modified = {2020-01-01 21:36:51 +0100},
	journal = {Phys. Rev. Lett.},
	keywords = {dft, qmech; jellium},
	pages = {566--569},
	title = {Ground State of the Electron Gas by a Stochastic Method},
	volume = {45},
	year = {1980}}

@article{Ceperley_1991,
	author = {D. M. Ceperley},
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@article{Chen_2016,
	author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
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	doi = {10.1103/PhysRevB.94.220102},
	issue = {22},
	journal = {Phys. Rev. B},
	month = {Dec},
	numpages = {5},
	pages = {220102},
	publisher = {American Physical Society},
	title = {Evidence for stable square ice from quantum Monte Carlo},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
	volume = {94},
	year = {2016},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.220102}}

@article{Chien_2018,
	author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
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	doi = {10.1021/acs.jpca.8b01554},
	file = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = mar,
	number = {10},
	pages = {2714--2722},
	title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
	volume = {122},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}

@article{Christiansen_1991,
	author = {P. A. Christiansen},
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	title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
	url = {https://doi.org/10.1063/1.461491},
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	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.461491}}

@article{Christiansen_1998,
	author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen},
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	doi = {10.1063/1.475801},
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	language = {en},
	month = mar,
	number = {10},
	pages = {3987-4001},
	title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene},
	volume = {108},
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	Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}}

@article{Chuvylkin_2010,
	author = {N. D. Chuvylkin and E. A. Smolenskiі and N. S. Zefirov},
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	journal = {Doklady Physics},
	pages = {443},
	title = {An Insufficient Adequacy of Node Surfaces of Multielectron Wave Functions in the Hartree--Fock Approximation},
	volume = {55},
	year = {2010}}

@article{Chuvylkin_2010a,
	author = {N. D. Chuvylkin and E. A. Smolenskiі and I. V. Kuzmin and N. S. Zefirov},
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	year = {2010}}

@article{Cimiraglia_1985,
	author = {Cimiraglia, Renzo},
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	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = aug,
	number = {4},
	pages = {1746--1749},
	shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
	title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
	url = {http://aip.scitation.org/doi/10.1063/1.449362},
	urldate = {2017-11-14},
	volume = {83},
	year = {1985},
	Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}}

@article{Cimiraglia_1987,
	author = {Cimiraglia, Renzo and Persico, Maurizio},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	file = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf},
	journal = {J. Comput. Chem.},
	number = {1},
	pages = {39--47},
	shorttitle = {Recent advances in multireference second order perturbation {CI}},
	title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
	volume = {8},
	year = {1987}}

@article{Clima_2007,
	author = {Clima, Sergiu and Hendrickx, Marc F.A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1016/j.cplett.2007.01.073},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	month = {Mar},
	number = {4-6},
	pages = {341--345},
	publisher = {Elsevier BV},
	title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
	url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073},
	volume = {436},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}

@article{Cohen_2007,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2741248},
	file = {/Users/loos/Zotero/storage/LV8BEL9G/Cohen et al. - 2007 - Development of exchange-correlation functionals wi.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {19},
	pages = {191109},
	title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error},
	volume = {126},
	year = {2007},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2741248}}

@article{Cohen_2008b,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2021-01-17 14:51:23 +0100},
	doi = {10.1103/PhysRevB.77.115123},
	file = {/Users/loos/Zotero/storage/QYTAN7UQ/Cohen et al. - 2008 - Fractional charge perspective on the band gap in d.pdf},
	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	language = {en},
	month = mar,
	number = {11},
	title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory},
	volume = {77},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.115123}}

@article{Cohen_2008a,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2987202},
	file = {/Users/loos/Zotero/storage/GG72PJT7/Cohen et al. - 2008 - Fractional spins and static correlation error in d.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = sep,
	number = {12},
	pages = {121104},
	title = {Fractional Spins and Static Correlation Error in Density Functional Theory},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2987202}}

@article{Cohen_2009,
	abstract = {In this work the behavior of MP2 for fractional occupations is investigated. The consideration of fractional charge behavior gives a simple derivation of an expression for the chemical potential (or the derivative of energy with respect to the number of electrons) of MP2. A generalized optimized effective potential formalism (OEP) has been developed in which the OEP is a nonlocal potential, which can be applied to explicit functionals of the orbitals and eigenvalues and also facilitates the evaluation of the chemical potential. The MP2 derivative improves upon the corresponding Koopmans' theorem in Hartree-Fock theory for the ionization energy and also gives a good estimate of the electron affinity. In strongly correlated systems with degeneracies and fractional spins, MP2 diverges, and another corrected second-order perturbative method ameliorates this failure for the energy but still does not recapture the correct behavior for the energy derivatives that yield the gap. Overall we present a view of wave function based methods and their behavior for fractional charges and spins that offers insight into the application of these methods to challenging chemical problems.},
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct8005419},
	file = {/Users/loos/Zotero/storage/KE5WMCA8/Cohen et al. - 2009 - Second-Order Perturbation Theory with Fractional C.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = apr,
	number = {4},
	pages = {786-792},
	title = {Second-{{Order Perturbation Theory}} with {{Fractional Charges}} and {{Fractional Spins}}},
	volume = {5},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct8005419}}

@article{Cohen_2012,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/cr200107z},
	file = {/Users/loos/Zotero/storage/TKMU8F5B/Cohen et al. - 2012 - Challenges for Density Functional Theory.pdf},
	issn = {0009-2665, 1520-6890},
	journal = {Chem. Rev.},
	language = {en},
	month = jan,
	number = {1},
	pages = {289-320},
	title = {Challenges for {{Density Functional Theory}}},
	volume = {112},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/cr200107z}}

@article{Cohen_2016,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.93.042511},
	file = {/Users/loos/Zotero/storage/T3UVHSB9/Cohen and Mori-S{\'a}nchez - 2016 - Landscape of an exact energy functional.pdf},
	issn = {2469-9926, 2469-9934},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {4},
	title = {Landscape of an Exact Energy Functional},
	volume = {93},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.93.042511}}

@article{Crack_2014,
	author = {Crack, Jason C. and Green, Jeffrey and Thomson, Andrew J. and Brun, Nick E. Le},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ar5002507},
	issn = {1520-4898},
	journal = {Acc. Chem. Res.},
	month = {Oct},
	number = {10},
	pages = {3196--3205},
	publisher = {American Chemical Society (ACS)},
	title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
	url = {http://dx.doi.org/10.1021/ar5002507},
	volume = {47},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar5002507}}

@article{Daday_2012,
	author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct300486d},
	file = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory. Comput.},
	language = {en},
	month = nov,
	number = {11},
	pages = {4441-4451},
	shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
	title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
	volume = {8},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}

@article{Dallos_2004,
	author = {Dallos, Michal and Lischka, Hans},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/s00214-003-0557-9},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	month = apr,
	number = {1},
	pages = {16-26},
	title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited},
	volume = {112},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}}

@article{Dash_2018,
	author = {M. Dash and S. Moroni and A. Scemama and C. Filippi},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {arXiv:1804.09610},
	title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
	year = {2018}}

@article{Delgado_2010,
	author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1039/c003088k},
	issn = {1359-7345, 1364-548X},
	journal = {Chem. Comm.},
	language = {en},
	number = {27},
	pages = {4853},
	shorttitle = {Organic Photovoltaics},
	title = {Organic Photovoltaics: A Chemical Approach},
	volume = {46},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}}

@article{Deshpande_2008,
	author = {Vikram V. Deshpande and Marc Bockrath},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1038/nphys895},
	journal = {Nature Physics},
	pages = {314},
	title = {The one-dimensional Wigner crystal in carbon nanotubes},
	volume = {4},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1038/nphys895}}

@article{Deshpande_2010,
	author = {Vikram V. Deshpande and Marc Bockrath and Leonid I. Glazman and Amir Yacoby},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1038/nature08918},
	issn = {7286},
	journal = {Nature},
	pages = {209-216},
	title = {Electron liquids and solids in one dimension},
	volume = {464},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1038/nature08918}}

@article{Deur_2017,
	author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevB.95.035120},
	file = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf},
	issn = {2469-9950, 2469-9969},
	journal = {Phys. Rev. B},
	language = {en},
	month = jan,
	number = {3},
	pages = {035120},
	shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System},
	title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
	volume = {95},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}}

@article{Deur_2018,
	abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.},
	archiveprefix = {arXiv},
	author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90124-7},
	file = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf},
	journal = {Eur. Phys. J. B},
	keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons},
	language = {en},
	month = jul,
	number = {7},
	pages = {162},
	title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}}

@article{Deur_2019,
	author = {K. Deur and E. Fromager},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.5084312},
	journal = {J. Chem. Phys.},
	pages = {094106},
	title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation},
	volume = {150},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5084312}}

@article{Diedrich_2005,
	author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1846654},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jan},
	number = {2},
	pages = {021101},
	publisher = {AIP Publishing},
	title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls},
	url = {http://dx.doi.org/10.1063/1.1846654},
	volume = {122},
	year = {2005},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1846654}}

@article{Dierksen_2004,
	author = {Dierksen, M. and Grimme, S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Chem. Phys.},
	pages = {3544--3554},
	title = {A density functional calculation of the vibronic structure of electronic absorption spectra},
	volume = 120,
	year = 2004}

@article{Dirac_1930,
	author = {Dirac, P. A. M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1017/S0305004100016108},
	journal = {Proc. Cambridge Philos. Soc.},
	pages = {376},
	volume = 26,
	year = 1930,
	Bdsk-Url-1 = {https://doi.org/10.1017/S0305004100016108}}

@article{Doblhoff_Dier_2016,
	author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00160},
	issn = {1549-9626},
	journal = {J. Chem. Theory Comput.},
	month = {Jun},
	number = {6},
	pages = {2583--2597},
	publisher = {American Chemical Society (ACS)},
	title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
	url = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}}

@article{Dolgov_2004,
	author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.10745},
	issn = {1097-461X},
	journal = {Int. J. Quantum Chem.},
	keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC},
	number = {6},
	pages = {589--597},
	publisher = {Wiley Subscription Services, Inc., A Wiley Company},
	title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States},
	url = {http://dx.doi.org/10.1002/qua.10745},
	volume = {96},
	year = {2004},
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	language = {en},
	number = {6},
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@article{Filatov_1999,
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	month = may,
	number = {5-6},
	pages = {429-437},
	title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations},
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@article{Filatov_2015,
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	month = may,
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	title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
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@inbook{Filatov_2015b,
	abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
	address = {Cham},
	author = {Filatov, Michael},
	booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/128_2015_630},
	editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
	file = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
	isbn = {978-3-319-22080-2 978-3-319-22081-9},
	pages = {97-124},
	publisher = {{Springer International Publishing}},
	title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
	volume = {368},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}}

@article{Filatov_2015c,
	author = {Filatov, Michael},
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	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/wcms.1209},
	file = {/Users/loos/Zotero/storage/5BSWZ5ZF/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
	issn = {17590876},
	journal = {WIREs Comput. Mol. Sci.},
	language = {en},
	month = jan,
	number = {1},
	pages = {146-167},
	shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
	title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
	volume = {5},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}

@incollection{Filatov_2015d,
	abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
	address = {Cham},
	author = {Filatov, Michael},
	booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/128_2015_630},
	editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
	file = {/Users/loos/Zotero/storage/7MGLS9WA/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
	isbn = {978-3-319-22080-2 978-3-319-22081-9},
	language = {en},
	pages = {97-124},
	publisher = {{Springer International Publishing}},
	title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
	volume = {368},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}}

@article{Filatov_2015e,
	author = {Filatov, Michael},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1002/wcms.1209},
	file = {/Users/loos/Zotero/storage/BEWPPY67/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
	issn = {17590876},
	journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
	language = {en},
	month = jan,
	number = {1},
	pages = {146-167},
	shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
	title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
	volume = {5},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}

@article{Filatov_2015f,
	author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1063/1.4919773},
	file = {/Users/loos/Zotero/storage/HEEF3N7Y/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {18},
	pages = {184104},
	title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
	volume = {142},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}

@article{Filippi_2016,
	author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
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	doi = {10.1021/acs.jctc.6b00044},
	journal = {J. Chem. Theory Comput.},
	note = {PMID: 26959751},
	number = {4},
	pages = {1674-1683},
	title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
	url = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}}

@article{Flicker_1977,
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	title = {Low Energy, Variable Angle Electron-Impact Excitation of 1,3,5-Hexatriene},
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	Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80073-0}}

@article{Flscher_1994,
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	doi = {10.1007/BF01113393},
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	journal = {Theor. Chem. Acc.},
	language = {en},
	month = jan,
	number = {4-5},
	pages = {403-413},
	shorttitle = {The Excited States of Pyrazine},
	title = {The Excited States of Pyrazine: {{A}} Basis Set Study},
	volume = {87},
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	Bdsk-Url-1 = {https://doi.org/10.1007/BF01113393}}

@article{Fogler_2005a,
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@article{Fogler_2005b,
	author = {Fogler, Michael M. and Pivovarov, Eugene},
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	volume = {72},
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@article{Fogler_2006,
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	journal = {J. Phys.: Condens. Matter},
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@article{Foresman_1992b,
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	journal = {J. Phys. Chem.},
	pages = {135--149},
	title = {Toward a Systematic Molecular Orbital Theory for Excited States},
	volume = 96,
	year = 1992}

@article{Foulkes_1999,
	author = {Foulkes, W. M. C. and Hood, Randolph Q. and Needs, R. J.},
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	month = aug,
	number = {7},
	pages = {4558-4570},
	title = {Symmetry Constraints and Variational Principles in Diffusion Quantum {{Monte Carlo}} Calculations of Excited-State Energies},
	volume = {60},
	year = {1999},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.60.4558}}

@article{Franck_2014,
	author = {Franck, Odile and Fromager, Emmanuel},
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	doi = {10.1080/00268976.2013.858191},
	file = {/Users/loos/Zotero/storage/MH52WCNZ/Franck and Fromager - 2014 - Generalised adiabatic connection in ensemble densi.pdf},
	issn = {0026-8976, 1362-3028},
	journal = {Mol. Phys.},
	language = {en},
	month = jun,
	number = {12},
	pages = {1684-1701},
	shorttitle = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States},
	title = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States: Example of the {{H}} {\textsubscript{2}} Molecule},
	volume = {112},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.858191}}

@article{Fridh_1972,
	author = {Fridh, C. and \AA{}sbrink, L. and Jonsson, B.\"o. and Lindholm, E.},
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	issn = {00207381},
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	language = {en},
	month = oct,
	number = {5},
	pages = {485-497},
	title = {Rydberg Series in Small Molecules},
	volume = {9},
	year = {1972},
	Bdsk-Url-1 = {https://doi.org/10.1016/0020-7381(72)80032-9}}

@article{Fukuto_2005,
	author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
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	issn = {0362-1642, 1545-4304},
	journal = {Annu. Rev. Pharmacol. Toxicol.},
	language = {en},
	month = feb,
	number = {1},
	pages = {335-355},
	shorttitle = {{{NITROXYL}} ({{HNO}})},
	title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}},
	volume = {45},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}}

@article{Fulscher_1992,
	author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/j100202a026},
	issn = {0022-3654, 1541-5740},
	journal = {J. Phys. Chem.},
	language = {en},
	month = nov,
	number = {23},
	pages = {9204-9212},
	shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
	title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
	volume = {96},
	year = {1992},
	Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}}

@article{Galvez_2002,
	author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1503776},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = oct,
	number = {13},
	pages = {6071-6082},
	title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions},
	volume = {117},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1503776}}

@article{Garniron_2017,
	author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4992127},
	file = {/Users/loos/Zotero/storage/NHU2BWMZ/57.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jul,
	number = {3},
	pages = {034101},
	title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}}

@article{Garniron_2017a,
	author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4980034},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Apr},
	number = {15},
	pages = {154107},
	publisher = {AIP Publishing},
	title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
	url = {http://dx.doi.org/10.1063/1.4980034},
	volume = {146},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}}

@article{Garziano_2016,
	author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.117.043601},
	file = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = jul,
	number = {4},
	title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}},
	volume = {117},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}}

@article{Giarrusso_2018,
	abstract = {Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.},
	author = {Giarrusso, Sara and Vuckovic, Stefan and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.8b00386},
	file = {/Users/loos/Zotero/storage/WIEX8B37/Giarrusso et al. - 2018 - Response Potential in the Strong-Interaction Limit.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {4151-4167},
	shorttitle = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}},
	title = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}: {{Analysis}} and {{Comparison}} with the {{Coupling}}-{{Constant Average}}},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00386}}

@article{Giarrusso_2018a,
	abstract = {The response part of the exchange-correlation potential of Kohn\textendash{}Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule.},
	author = {Giarrusso, Sara and {Gori-Giorgi}, Paola and Giesbertz, Klaas J. H.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90301-8},
	file = {/Users/loos/Zotero/storage/6FTETEYK/Giarrusso et al. - 2018 - Sum-rules of the response potential in the strongl.pdf},
	issn = {1434-6028, 1434-6036},
	journal = {Eur. Phys. J. B},
	language = {en},
	month = aug,
	number = {8},
	title = {Sum-Rules of the Response Potential in the Strongly-Interacting Limit of {{DFT}}},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90301-8}}

@article{Gidopoulos_2002,
	author = {Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.88.033003},
	journal = {Phys. Rev. Lett.},
	month = jan,
	number = {3},
	pages = {033003},
	title = {Spurious {{Interactions}}, and {{Their Correction}}, in the {{Ensemble}}-{{Kohn}}-{{Sham Scheme}} for {{Excited States}}},
	volume = {88},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.033003}}

@article{Giner_2013,
	author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1139/cjc-2013-0017},
	issn = {1480-3291},
	journal = {Can. J. Chem.},
	month = {Sep},
	number = {9},
	pages = {879--885},
	publisher = {Canadian Science Publishing},
	title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
	url = {http://dx.doi.org/10.1139/cjc-2013-0017},
	volume = {91},
	year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}

@article{Giner_2015,
	author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4905528},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jan},
	number = {4},
	pages = {044115},
	publisher = {AIP Publishing},
	title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
	url = {http://dx.doi.org/10.1063/1.4905528},
	volume = {142},
	year = {2015},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}}

@article{Giner_2016,
	author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4940781},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Feb},
	number = {6},
	pages = {064101},
	publisher = {AIP Publishing},
	title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
	url = {http://dx.doi.org/10.1063/1.4940781},
	volume = {144},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}}

@article{Giner_2017a,
	author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4984616},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jun},
	number = {22},
	pages = {224108},
	publisher = {AIP Publishing},
	title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
	url = {http://dx.doi.org/10.1063/1.4984616},
	volume = {146},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}}

@article{Giner_2017b,
	author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.comptc.2017.03.001},
	issn = {2210-271X},
	journal = {Comput. Theor. Chem.},
	month = {Sep},
	pages = {134--140},
	publisher = {Elsevier BV},
	title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
	url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001},
	volume = {1116},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}}

@article{Gordon_1979,
	author = {Robert D. Gordon and Paula Luck},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {3},
	pages = {480--483},
	title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO},
	url = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
	volume = {65},
	year = {1979},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}}

@article{Gori-Giorgi_2009,
	author = {{Gori-Giorgi}, Paola and Seidl, Michael and Vignale, G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.103.166402},
	file = {/Users/loos/Zotero/storage/N7UAPX2V/Gori-Giorgi et al. - 2009 - Density-Functional Theory for Strongly Interacting.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = oct,
	number = {16},
	title = {Density-{{Functional Theory}} for {{Strongly Interacting Electrons}}},
	volume = {103},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.166402}}

@article{Gorling_2015,
	author = {G\"orling, Andreas},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevB.91.245120},
	file = {/Users/loos/Zotero/storage/DNV6TU95/G{\"o}rling - 2015 - Exchange-correlation potentials with proper discon.pdf},
	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	language = {en},
	month = jun,
	number = {24},
	title = {Exchange-Correlation Potentials with Proper Discontinuities for Physically Meaningful {{Kohn}}-{{Sham}} Eigenvalues and Band Structures},
	volume = {91},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.91.245120}}

@article{Gould_2013,
	author = {Gould, Tim and Dobson, John F.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4773284},
	file = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jan,
	number = {1},
	pages = {014103},
	shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics},
	title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional},
	volume = {138},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4773284}}

@article{Gould_2014,
	author = {Gould, Tim and Toulouse, Julien},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.90.050502},
	file = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf},
	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	month = nov,
	number = {5},
	pages = {050502},
	title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers},
	volume = {90},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}}

@article{Gould_2017,
	author = {Gould, Tim and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.119.243001},
	file = {/Users/loos/Zotero/storage/PJUSVVIV/Gould and Pittalis - 2017 - Hartree and Exchange in Ensemble Density Functiona.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = dec,
	number = {24},
	pages = {243001},
	shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}},
	title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}},
	volume = {119},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}}

@article{Gould_2018,
	author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.5022832},
	file = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {17},
	pages = {174101},
	title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory},
	volume = {148},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}}

@article{Gould_2019,
	author = {Gould, Tim and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.123.016401},
	journal = {Phys. Rev. Lett.},
	pages = {016401},
	title = {Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States},
	volume = {123},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.123.016401}}

@article{Gozem_2012,
	abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.},
	author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct3003139},
	file = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = nov,
	number = {11},
	pages = {4069-4080},
	title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}},
	volume = {8},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct3003139}}

@article{Gozem_2013,
	abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.},
	author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct300759z},
	file = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = jan,
	number = {1},
	pages = {284-292},
	shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}},
	title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct300759z}}

@article{Gozem_2013a,
	author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct400460h},
	file = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = oct,
	number = {10},
	pages = {4495-4506},
	title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct400460h}}

@article{Gozem_2014,
	abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.},
	author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct500154k},
	file = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {3074-3084},
	title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct500154k}}

@article{Grimme_2004,
	author = {Grimme, S. and Izgorodina, E. I.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Chem. Phys.},
	pages = {223--230},
	title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods},
	volume = 305,
	year = {2004}}

@article{Gross_1988a,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2805},
	file = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2805-2808},
	title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}

@article{Gross_1988b,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2809},
	file = {/Users/loos/Zotero/storage/V9XVGNHV/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2809-2820},
	title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}}

@article{Gross_1988c,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2805},
	file = {/Users/loos/Zotero/storage/3T7YFYJX/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2805-2808},
	title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}

@article{Grossi_2017,
	abstract = {Exact pieces of information on the adiabatic connection integrand, W$\lambda$[$\rho$], which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit ($\lambda$ $\rightarrow$ $\infty$, where $\lambda$ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling $\lambda$, both numerical and theoretical, confirming that spin effects enter at orders $\sim$e-$\surd\lambda$.},
	author = {Grossi, Juri and Kooi, Derk P. and Giesbertz, Klaas J. H. and Seidl, Michael and Cohen, Aron J. and {Mori-S\'anchez}, Paula and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.7b00998},
	file = {/Users/loos/Zotero/storage/N7476DG2/Grossi et al. - 2017 - Fermionic Statistics in the Strongly Correlated Li.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = dec,
	number = {12},
	pages = {6089-6100},
	title = {Fermionic {{Statistics}} in the {{Strongly Correlated Limit}} of {{Density Functional Theory}}},
	volume = {13},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00998}}

@article{Grossman_2001,
	author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.86.472},
	file = {/Users/loos/Zotero/storage/FGCU52SP/Grossman et al. - 2001 - High Accuracy Many-Body Calculational Approaches f.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = jan,
	number = {3},
	pages = {472-475},
	title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}},
	volume = {86},
	year = {2001},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}}

@article{Grossman_2002,
	author = {Grossman, Jeffrey C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1487829},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jul},
	number = {4},
	pages = {1434--1440},
	publisher = {AIP Publishing},
	title = {Benchmark quantum Monte Carlo calculations},
	url = {http://dx.doi.org/10.1063/1.1487829},
	volume = {117},
	year = {2002},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1487829}}

@article{Guareschi_2013,
	author = {Guareschi, Riccardo and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct400876y},
	file = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = dec,
	number = {12},
	pages = {5513-5525},
	title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct400876y}}

@article{Guareschi_2014,
	author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct500723s},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = dec,
	number = {12},
	pages = {5528-5537},
	shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}},
	title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct500723s}}

@article{Guareschi_2016a,
	author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00044},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = apr,
	number = {4},
	pages = {1674-1683},
	shorttitle = {Introducing {{QMC}}/{{MMpol}}},
	title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00044}}

@article{Gwaltney_1995,
	author = {Steven R. Gwaltney and Rodney J. Bartlett},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {https://doi.org/10.1016/0009-2614(95)00608-7},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {1},
	pages = {26--32},
	title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone},
	url = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
	volume = {241},
	year = {1995},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
	Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}}

@article{Ha_1972,
	author = {Ha, Tae-Kyu},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0022-2860(72)85029-4},
	issn = {00222860},
	journal = {J. Mol. Struct.},
	language = {en},
	month = may,
	number = {2},
	pages = {171-178},
	title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal},
	volume = {12},
	year = {1972},
	Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(72)85029-4}}

@article{Hadad_1993,
	author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/j100119a010},
	journal = {J. Phys. Chem.},
	number = {17},
	pages = {4293--4312},
	title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde},
	url = {http://dx.doi.org/10.1021/j100119a010},
	volume = {97},
	year = {1993},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}}

@article{Haghighi_Mood_2017,
	author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpca.7b05798},
	issn = {1520-5215},
	journal = {J. Phys. Chem. A},
	month = {Aug},
	number = {32},
	pages = {6165--6171},
	publisher = {American Chemical Society (ACS)},
	title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS},
	url = {http://dx.doi.org/10.1021/acs.jpca.7b05798},
	volume = {121},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}}

@article{Hald_2002,
	author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1457431},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = apr,
	number = {14},
	pages = {5963-5970},
	title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections},
	volume = {116},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}}

@article{Hammond_1987,
	author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.453345},
	journal = {J. Chem. Phys.},
	month = {jul},
	number = {2},
	pages = {1130--1136},
	publisher = {{AIP} Publishing},
	title = {Valence quantum Monte Carlo with ab initio effective core potentials},
	url = {https://doi.org/10.1063%2F1.453345},
	volume = {87},
	year = 1987,
	Bdsk-Url-1 = {https://doi.org/10.1063%2F1.453345},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.453345}}

@article{Handy_1999,
	author = {Handy, Nicholas C. and Tozer, David J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P},
	issn = {0192-8651, 1096-987X},
	journal = {J. Comput. Chem.},
	language = {en},
	month = jan,
	number = {1},
	pages = {106-113},
	title = {Excitation Energies of Benzene from {{Kohn}}-{{Sham}} Theory},
	volume = {20},
	year = {1999},
	Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1%3C106::AID-JCC11%3E3.0.CO;2-P}}

@article{Harbach_2014,
	author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4892418},
	file = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = aug,
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	editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
	pages = {94},
	publisher = {Springer, Berlin},
	year = {1993}}

@article{Mitas_1994,
	author = {L. Mit\'a\v{s}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.49.4411},
	issue = {6},
	journal = {Phys. Rev. A},
	month = {Jun},
	numpages = {0},
	pages = {4411--4414},
	publisher = {American Physical Society},
	title = {Quantum Monte Carlo calculation of the Fe atom},
	url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
	volume = {49},
	year = {1994},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevA.49.4411}}

@article{Mitas_2006,
	author = {Mitas, Lubos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.96.240402},
	file = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = jun,
	number = {24},
	pages = {240402},
	title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}},
	volume = {96},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}}

@article{Mori-Sanchez_2008,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.100.146401},
	file = {/Users/loos/Zotero/storage/Y4U67Q4C/Mori-S{\'a}nchez et al. - 2008 - Localization and Delocalization Errors in Density .pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = apr,
	number = {14},
	title = {Localization and {{Delocalization Errors}} in {{Density Functional Theory}} and {{Implications}} for {{Band}}-{{Gap Prediction}}},
	volume = {100},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.100.146401}}

@article{Mori-Sanchez_2009,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.102.066403},
	file = {/Users/loos/Zotero/storage/Y55S3LBQ/Mori-S{\'a}nchez et al. - 2009 - Discontinuous Nature of the Exchange-Correlation F.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = feb,
	number = {6},
	title = {Discontinuous {{Nature}} of the {{Exchange}}-{{Correlation Functional}} in {{Strongly Correlated Systems}}},
	volume = {102},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.066403}}

@article{Mori-Sanchez_2012,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.85.042507},
	file = {/Users/loos/Zotero/storage/E9F5G9CV/Mori-S{\'a}nchez et al. - 2012 - Failure of the random-phase-approximation correlat.pdf},
	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {4},
	title = {Failure of the Random-Phase-Approximation Correlation Energy},
	volume = {85},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.85.042507}}

@article{Mori-Sanchez_2014,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1039/C4CP01170H},
	file = {/Users/loos/Zotero/storage/EIX2IAFR/Mori-S{\'a}nchez and Cohen - 2014 - The derivative discontinuity of the exchange--corre.pdf},
	issn = {1463-9076, 1463-9084},
	journal = {Phys Chem Chem Phys},
	language = {en},
	number = {28},
	pages = {14378-14387},
	title = {The Derivative Discontinuity of the Exchange\textendash{}Correlation Functional},
	volume = {16},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1039/C4CP01170H}}

@article{Mori-Sanchez_2018,
	abstract = {A stochastic minimization method for a real-space wave function, $\Psi$(r1, r2...rn), constrained to a chosen density, $\rho$(r), is developed. It enables the explicit calculation of the Levy constrained search, F[$\rho$] = min$\Psi\rightarrow\rho$\langle$\Psi$|T\^ + V\^ ee|$\Psi$\rangle, which gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[$\rho$] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives, $\delta$F/$\delta\rho$(r) and $\delta$2F/[$\delta\rho$(r)$\delta\rho$(r${'}$)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schr\"odinger equation.},
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpclett.8b02332},
	file = {/Users/loos/Zotero/storage/YCB2R94I/Mori-S{\'a}nchez and Cohen - 2018 - Exact Density Functional Obtained via the Levy Con.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	month = sep,
	number = {17},
	pages = {4910-4914},
	title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}},
	volume = {9},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02332}}

@article{Mosher_1973,
	author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1680030},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = dec,
	number = {12},
	pages = {6502-6511},
	title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact},
	volume = {59},
	year = {1973},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}}

@article{Muller_2001,
	author = {M{\"u}ller, Thomas and Lischka, Hans},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	day = {01},
	doi = {10.1007/s002140100286},
	issn = {1432-2234},
	journal = {Theor. Chem. Acc.},
	month = {Oct},
	number = {5},
	pages = {369--378},
	title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde},
	url = {https://doi.org/10.1007/s002140100286},
	volume = {106},
	year = {2001},
	Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}}

@article{Nagy_1998,
	author = {Nagy, \'A},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/(SICI)1097-461X(1998)69:3<247::AID-QUA4>3.0.CO;2-V},
	file = {/Users/loos/Zotero/storage/28AU5L4W/Nagy - 1998 - Optimized potential method for ensembles of excite.pdf},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	number = {3},
	pages = {247-254},
	title = {Optimized Potential Method for Ensembles of Excited States},
	volume = {69},
	year = {1998},
	Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)69:3%3C247::AID-QUA4%3E3.0.CO;2-V}}

@article{Nagy_2001,
	abstract = {Recently an optimized potential method (OPM) has been derived for ensembles of excited states. Here an alternative OPM is proposed. The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.},
	author = {Nagy, \'A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0953-4075/34/12/305},
	file = {/Users/loos/Zotero/storage/N7CH5INL/Nagy - 2001 - An alternative optimized potential method for ense.pdf},
	issn = {0953-4075, 1361-6455},
	journal = {J. Phys. B At. Mol. Opt. Phys.},
	language = {en},
	month = jun,
	number = {12},
	pages = {2363-2370},
	title = {An Alternative Optimized Potential Method for Ensembles of Excited States},
	volume = {34},
	year = {2001},
	Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/34/12/305}}

@article{Nagy_2005,
	author = {Nagy, \'A. and Liu, S. and Bartolloti, L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1871933},
	file = {/Users/loos/Zotero/storage/J4ZHPWPL/Nagy et al. - 2005 - Generalized density functional theory for degenera.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = apr,
	number = {13},
	pages = {134107},
	title = {Generalized Density Functional Theory for Degenerate States},
	volume = {122},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1871933}}

@article{Nakano_1993a,
	author = {Nakano, Haruyuki},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0009-2614(93)89016-b},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	month = {May},
	number = {4-6},
	pages = {372--378},
	publisher = {Elsevier BV},
	title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning},
	url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
	volume = {207},
	year = {1993},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}}

@article{Nakano_1993b,
	author = {Nakano, Haruyuki},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.465674},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Nov},
	number = {10},
	pages = {7983--7992},
	publisher = {AIP Publishing},
	title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions},
	url = {http://dx.doi.org/10.1063/1.465674},
	volume = {99},
	year = {1993},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.465674}}

@article{Nakayama_1998,
	author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	number = {2},
	pages = {157-175},
	shorttitle = {Theoretical Study of The ?},
	title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character},
	volume = {66},
	year = {1998},
	Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}}

@article{Nemec_2010,
	author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3288054},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jan},
	number = {3},
	pages = {034111},
	publisher = {AIP Publishing},
	title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules},
	url = {http://dx.doi.org/10.1063/1.3288054},
	volume = {132},
	year = {2010},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}}

@article{Nieto_2000,
	author = {Michael Martin Nieto},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Phys. Rev. A},
	pages = {034901},
	title = {Electrons above a helium surface and the one-dimensional Rydberg atom},
	volume = {61},
	year = {2000}}

@book{NISTbook,
	address = {New York},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. Clark},
	keywords = {maths},
	publisher = {Cambridge University Press},
	title = {NIST Handbook of Mathematical Functions},
	year = {2010}}

@article{Noga_1987,
	author = {Jozef Noga and Rodney J. Bartlett},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.452353},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {7041--7050},
	title = {The Full CCSDT Model for Molecular Electronic Structure},
	url = {https://doi.org/10.1063/1.452353},
	volume = {86},
	year = {1987},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}}

@article{Nooijen_1999,
	author = {Nooijen, Marcel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/S1386-1425(98)00261-3},
	issn = {13861425},
	journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
	language = {en},
	month = mar,
	number = {3},
	pages = {539-559},
	title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes},
	volume = {55},
	year = {1999},
	Bdsk-Url-1 = {https://doi.org/10.1016/S1386-1425(98)00261-3}}

@article{Nooijen_2000,
	author = {Nooijen, Marcel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp993983z},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = may,
	number = {19},
	pages = {4553-4561},
	shorttitle = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}},
	title = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}: {{An Extended}}-{{STEOM}}-{{CCSD Study}}},
	volume = {104},
	year = {2000},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp993983z}}

@article{Noro_2000,
	author = {Noro, Takeshi and Sekiya, Masahiro and Koga, Toshikatsu and Matsuyama, Hisashi},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/s002140000126},
	issn = {1432-2234},
	journal = {Theor. Chem. Acc.},
	month = {Jun},
	number = {2},
	pages = {146--152},
	publisher = {Springer Nature},
	title = {Valence and correlated basis sets for the first-row transition atoms from Sc to Zn},
	url = {http://dx.doi.org/10.1007/s002140000126},
	volume = {104},
	year = {2000},
	Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140000126}}

@article{Ohtsuka_2017,
	author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4993214},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jul},
	number = {3},
	pages = {034102},
	publisher = {AIP Publishing},
	title = {Selected configuration interaction method using sampled first-order corrections to wave functions},
	url = {http://dx.doi.org/10.1063/1.4993214},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}}

@article{Oliveira_1988,
	author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2821},
	file = {/Users/loos/Zotero/storage/2HMU9WUU/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2821-2833},
	title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2821}}

@article{Oliveira_1988a,
	author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2821},
	file = {/Users/loos/Zotero/storage/FCL4XIJQ/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2821-2833},
	title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2821}}

@book{Olivucci_2010,
	address = {Amsterdam; Boston (Mass.); Paris},
	author = {Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	isbn = {978-0-08-045519-8},
	note = {OCLC: 800555856},
	publisher = {{Elsevier Science}},
	title = {Computational Photochemistry},
	year = {2010}}

@article{Ostojic_2001,
	author = {Ostoji\'c, Bojana and Domcke, Wolfgang},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/S0301-0104(01)00373-1},
	issn = {03010104},
	journal = {Chem. Phys.},
	language = {en},
	month = jul,
	number = {1-3},
	pages = {1-10},
	title = {Ab Initio Investigation of the Potential Energy Surfaces Involved in the Photophysics of S-Trans-1,3-Butadiene},
	volume = {269},
	year = {2001},
	Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(01)00373-1}}

@article{Palczewski_2006,
	author = {Palczewski, Krzysztof},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1146/annurev.biochem.75.103004.142743},
	issn = {0066-4154, 1545-4509},
	journal = {Ann. Rev. Biochem.},
	language = {en},
	month = jun,
	number = {1},
	pages = {743-767},
	title = {G {{Protein}}\textendash{{Coupled Receptor Rhodopsin}}},
	volume = {75},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1146/annurev.biochem.75.103004.142743}}

@article{Palenikova_2008,
	author = {Jana P{\'a}len{\'\i}kov{\'a} and Michal Kraus and Pavel Neogr{\'a}dy and Vladimir Kell{\"o} and Miroslav Urban},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1080/00268970802454786},
	journal = {Mol. Phys.},
	number = {20},
	pages = {2333--2344},
	publisher = {Taylor & Francis},
	title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S},
	url = {https://doi.org/10.1080/00268970802454786},
	volume = {106},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}}

@article{Palmer_1989,
	author = {Palmer, Michael H. and Walker, Isobel C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0301-0104(89)80104-1},
	issn = {03010104},
	journal = {Chem. Phys.},
	language = {en},
	month = may,
	number = {1},
	pages = {113-121},
	title = {The Electronic States of Benzene and the Azines. {{I}}. {{The}} Parent Compound Benzene. {{Correlation}} of Vacuum {{UV}} and Electron Scattering Data with Ab Initio {{CI}} Studies},
	volume = {133},
	year = {1989},
	Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(89)80104-1}}

@article{Palmer_1991,
	author = {Palmer, Michael H. and Walker, Isobel C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0301-0104(91)87143-J},
	issn = {03010104},
	journal = {Chem. Phys.},
	language = {en},
	month = nov,
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	number = {2},
	pages = {137--144},
	publisher = {Elsevier BV},
	title = {The microwave spectrum of the FeS radical},
	url = {http://dx.doi.org/10.1016/j.jms.2004.01.003},
	volume = {224},
	year = {2004},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.jms.2004.01.003}}

@article{Tapavicza_2008,
	author = {Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2978380},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = sep,
	number = {12},
	pages = {124108},
	title = {Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2978380}}

@article{Tarte_1954,
	author = {Tarte, P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Bull. Soc. Chim. Belg.},
	pages = {525--541},
	title = {Recherches Spectroscopiques sur les Compos\'es Nitros\'es},
	volume = 63,
	year = 1954}

@article{Tawada_2004,
	author = {Tawada, Yoshihiro and Tsuneda, Takao and Yanagisawa, Susumu and Yanai, Takeshi and Hirao, Kimihiko},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1688752},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {18},
	pages = {8425-8433},
	title = {A Long-Range-Corrected Time-Dependent Density Functional Theory},
	volume = {120},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1688752}}

@article{Tellgren_2008,
	author = {E. I. Tellgren and A. Soncini and T. Helgaker},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Chem. Phys.},
	pages = {154114},
	volume = {129},
	year = {2008}}

@article{Tellgren_2009,
	author = {E. I. Tellgren and T. Helgaker and A. Soncini},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Phys. Chem. Chem. Phys..},
	pages = {5489},
	volume = {11},
	year = {2009}}

@article{Theophilou_1979,
	abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
	author = {Theophilou, A K},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0022-3719/12/24/013},
	file = {/Users/loos/Zotero/storage/BKC3FYW9/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
	issn = {0022-3719},
	journal = {J. Phys. C},
	language = {en},
	month = dec,
	number = {24},
	pages = {5419-5430},
	title = {The Energy Density Functional Formalism for Excited States},
	volume = {12},
	year = {1979},
	Bdsk-Url-1 = {https://doi.org/10.1088/0022-3719/12/24/013}}

@article{Theophilou_1979a,
	abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
	author = {Theophilou, A K},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0022-3719/12/24/013},
	file = {/Users/loos/Zotero/storage/E5Y224GW/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
	issn = {0022-3719},
	journal = {J. Phys. C Solid State Phys.},
	language = {en},
	month = dec,
	number = {24},
	pages = {5419-5430},
	title = {The Energy Density Functional Formalism for Excited States},
	volume = {12},
	year = {1979},
	Bdsk-Url-1 = {https://doi.org/10.1088/0022-3719/12/24/013}}

@article{Theophilou_2018,
	author = {Theophilou, Andreas K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.5038262},
	file = {/Users/loos/Zotero/storage/3IRI7ZW8/Theophilou - 2018 - A novel density functional theory for atoms, molec.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = aug,
	number = {7},
	pages = {074104},
	title = {A Novel Density Functional Theory for Atoms, Molecules, and Solids},
	volume = {149},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5038262}}

@article{Tognetti_2016,
	author = {Tognetti, Vincent and Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4940919},
	file = {/Users/loos/Zotero/storage/B35RYULA/48.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = feb,
	number = {5},
	pages = {054108},
	title = {Natural Occupation Numbers in Two-Electron Quantum Rings},
	volume = {144},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4940919}}

@article{Toulouse_2007,
	author = {Toulouse, Julien and Umrigar, C. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2437215},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Feb},
	number = {8},
	pages = {084102},
	publisher = {AIP Publishing},
	title = {Optimization of quantum Monte Carlo wave functions by energy minimization},
	url = {http://dx.doi.org/10.1063/1.2437215},
	volume = {126},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2437215}}

@article{Toulouse_2008,
	author = {Toulouse, Julien and Umrigar, C. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2908237},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {17},
	pages = {174101},
	title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules},
	volume = {128},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2908237}}

@article{Trail_2015,
	author = {J. R. Trail and R. J. Needs},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4907589},
	journal = {J. Chem. Phys.},
	number = {6},
	pages = {064110},
	title = {Correlated electron pseudopotentials for 3d-transition metals},
	url = {https://doi.org/10.1063/1.4907589},
	volume = {142},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4907589},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4907589}}

@article{Troyer_2005,
	author = {M. Troyer and U.-J. Wiese},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Phys. Rev. Lett.},
	pages = {170201},
	volume = {94},
	year = {2005}}

@article{Tubman_2016,
	author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4955109},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jul},
	number = {4},
	pages = {044112},
	publisher = {AIP Publishing},
	title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
	url = {http://dx.doi.org/10.1063/1.4955109},
	volume = {145},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}}

@article{Tuna_2015,
	author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.5b00022},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = dec,
	number = {12},
	pages = {5758-5781},
	title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}},
	volume = {11},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00022}}

@book{UlrichBook,
	address = {New York},
	author = {Ullrich, C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-12-09 21:41:58 +0100},
	publisher = {Oxford University Press},
	series = {Oxford Graduate Texts},
	title = {Time-Dependent Density-Functional Theory: Concepts and Applications},
	year = {2012}}

@inbook{Umrigar_1999,
	author = {C. J. Umrigar},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	editor = {M. P. Nightingale and C. J. Umrigar},
	pages = {129-160},
	publisher = {Kluwer Academic Press, Dordrecht},
	series = {NATO Science Series},
	title = {Quantum Monte Carlo Methods in Physics and Chemistry},
	year = {1999}}

@article{Umrigar_2005,
	author = {Umrigar, C. J. and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/physrevlett.94.150201},
	issn = {1079-7114},
	journal = {Phys. Rev. Lett.},
	month = {Apr},
	number = {15},
	pages = {150201},
	publisher = {American Physical Society (APS)},
	title = {Energy and Variance Optimization of Many-Body Wave Functions},
	url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
	volume = {94},
	year = {2005},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.94.150201}}

@article{Umrigar_2007,
	author = {Umrigar, C. J. and Toulouse, Julien and Filippi, Claudia and Sorella, S. and Hennig, R. G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/physrevlett.98.110201},
	issn = {1079-7114},
	journal = {Phys. Rev. Lett.},
	month = {Mar},
	number = {11},
	pages = {110201},
	publisher = {American Physical Society (APS)},
	title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
	url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
	volume = {98},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.98.110201}}

@article{Valone_1980,
	author = {Valone, Steven M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.440656},
	file = {/Users/loos/Zotero/storage/8IEEMICU/Valone - 1980 - A one‐to‐one mapping between one‐particle densitie.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = nov,
	number = {9},
	pages = {4653-4655},
	title = {A One-to-one Mapping between One-particle Densities and Some {\emph{n}} -particle Ensembles},
	volume = {73},
	year = {1980},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.440656}}

@article{VanderLugt_1969,
	author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ja01050a019},
	issn = {0002-7863},
	journal = {Journal of the American Chemical Society},
	language = {en},
	month = oct,
	number = {22},
	pages = {6042-6049},
	title = {Symmetry Control and Photoinduced Reactions},
	volume = {91},
	year = {1969},
	Bdsk-Url-1 = {https://doi.org/10.1021/ja01050a019}}

@article{vanFaassen_2002,
	author = {{van Faassen}, M. and {de Boeij}, P. L. and {van Leeuwen}, R. and Berger, J. A. and Snijders, J. G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.88.186401},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = apr,
	number = {18},
	shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}},
	title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}},
	volume = {88},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}}

@article{Vanzini_2018,
	abstract = {The spectral potential is the dynamical generalization of the Kohn\textendash{}Sham potential. It targets, in principle exactly, the spectral function in addition to the electronic density. Here we examine the spectral potential in one of the simplest solvable models exhibiting a non-trivial interplay between electron-electron interaction and inhomogeneity, namely the asymmetric Hubbard dimer. We discuss a general strategy to introduce approximations, which consists in calculating the spectral potential in the homogeneous limit (here represented by the symmetric Hubbard dimer) and importing it in the real inhomogeneous system through a suitable ``connector''. The comparison of different levels of approximation to the spectral potential with the exact solution of the asymmetric Hubbard dimer gives insights about the advantages and the difficulties of this connector strategy for applications in real materials.},
	author = {Vanzini, Marco and Reining, Lucia and Gatti, Matteo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90277-3},
	file = {/Users/loos/Zotero/storage/98HZJ25E/Vanzini et al. - 2018 - Spectroscopy of the Hubbard dimer the spectral po.pdf},
	issn = {1434-6028, 1434-6036},
	journal = {Eur. Phys. J. B},
	language = {en},
	month = aug,
	number = {8},
	shorttitle = {Spectroscopy of the {{Hubbard}} Dimer},
	title = {Spectroscopy of the {{Hubbard}} Dimer: The Spectral Potential},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90277-3}}

@article{Varandas_2008,
	author = {Varandas, A. J. C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3036115},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = dec,
	number = {23},
	pages = {234103},
	shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
	title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}

@article{Vosko_1980,
	author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1139/p80-159},
	journal = {Can. J. Phys.},
	pages = {1200--1211},
	title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis},
	volume = {58},
	year = {1980},
	Bdsk-Url-1 = {https://dx.doi.org/10.1139/p80-159}}

@article{Vuckovic_2016,
	abstract = {The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange-correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.},
	author = {Vuckovic, Stefan and Irons, Tom J. P. and Savin, Andreas and Teale, Andrew M. and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00177},
	file = {/Users/loos/Zotero/storage/AB9FFH6Y/Vuckovic et al. - 2016 - Exchange--Correlation Functionals via Local Interpo.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = jun,
	number = {6},
	pages = {2598-2610},
	title = {Exchange\textendash{{Correlation Functionals}} via {{Local Interpolation}} along the {{Adiabatic Connection}}},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00177}}

@article{Vuckovic_2017a,
	author = {Vuckovic, Stefan and Levy, Mel and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4997311},
	file = {/Users/loos/Zotero/storage/4VRT9538/Vuckovic et al. - 2017 - Augmented potential, energy densities, and virial .pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = dec,
	number = {21},
	pages = {214107},
	title = {Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of {{DFT}}},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4997311}}

@article{Vuckovic_2018,
	abstract = {Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.},
	author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola and Della Sala, Fabio and Fabiano, Eduardo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpclett.8b01054},
	file = {/Users/loos/Zotero/storage/7FQTH2WL/Vuckovic et al. - 2018 - Restoring Size Consistency of Approximate Function.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	month = jun,
	number = {11},
	pages = {3137-3142},
	title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}},
	volume = {9},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b01054}}

@article{Wagner_2003,
	author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/s0009-2614(03)00128-3},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	month = {Mar},
	number = {3-4},
	pages = {412--417},
	publisher = {Elsevier BV},
	title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
	url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
	volume = {370},
	year = {2003},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}

@article{Wagner_2007,
	author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2428294},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jan},
	number = {3},
	pages = {034105},
	publisher = {AIP Publishing},
	title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
	url = {http://dx.doi.org/10.1063/1.2428294},
	volume = {126},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2428294}}

@article{Wagner_2013,
	author = {Wagner, Lucas K.},
	date-added = {2020-01-01 21:36:51 +0100},
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	number = {2},
	pages = {94--101},
	publisher = {Wiley-Blackwell},
	title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
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@article{Wang_2004,
	author = {Wang, Fan and Ziegler, Tom},
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	doi = {10.1063/1.1821494},
	issn = {00219606},
	journal = {J. Chem. Phys.},
	language = {en},
	number = {24},
	pages = {12191},
	title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential},
	volume = {121},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1821494}}

@article{Wang_2006,
	author = {Wang, Fan and Ziegler, Tom},
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	doi = {10.1002/qua.21050},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	number = {12},
	pages = {2545-2550},
	title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory},
	volume = {106},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1002/qua.21050}}

@article{Wang_2011,
	author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
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	pages = {1--3},
	publisher = {AIP Publishing},
	title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
	url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
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@article{Wanko_2005,
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	journal = {J. Phys. Chem. B},
	language = {en},
	month = mar,
	number = {8},
	pages = {3606-3615},
	shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
	title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}},
	volume = {109},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp0463060}}

@article{Watson_2012,
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	volume = {103},
	year = {1999},
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@article{Wiberg_2002,
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	month = feb,
	number = {3},
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@article{Williamson_2002,
	author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
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	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = oct,
	number = {19},
	pages = {196803},
	shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
	title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
	volume = {89},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}

@article{Williamson_2002a,
	author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.89.196803},
	file = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = oct,
	number = {19},
	pages = {196803},
	shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
	title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
	volume = {89},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}

@article{Witek_2003,
	author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
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	doi = {10.1002/jcc.10311},
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	journal = {J. Comput. Chem.},
	language = {en},
	month = sep,
	number = {12},
	pages = {1390-1400},
	title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
	volume = {24},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1002/jcc.10311}}

@article{Woodcock_2002,
	author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.},
	date-added = {2020-01-01 21:36:51 +0100},
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	file = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = dec,
	number = {49},
	pages = {11923-11931},
	shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
	title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
	volume = {106},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp0212895}}

@article{Wouters_2014,
	author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
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	doi = {10.1016/j.cpc.2014.01.019},
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	journal = {Computer Physics Communications},
	language = {en},
	month = jun,
	number = {6},
	pages = {1501-1514},
	shorttitle = {{{CheMPS2}}},
	title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
	volume = {185},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}}

@article{Wu_2007,
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	pages = {703--714},
	publisher = {Wiley-Blackwell},
	title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
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	volume = {28},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20603}}

@article{Xiao_2016,
	author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
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	pages = {251--259},
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@article{Xu_2013,
	abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
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	file = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	month = jan,
	number = {2},
	pages = {253-258},
	title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}},
	volume = {4},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}}

@article{Yanai_2004,
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	doi = {10.1016/j.cplett.2004.06.011},
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	journal = {Chem. Phys. Lett.},
	language = {en},
	month = jul,
	number = {1-3},
	pages = {51-57},
	title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
	volume = {393},
	year = {2004},
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@article{Yang_2013a,
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	pages = {104114},
	title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins},
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@article{Yang_2014,
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	journal = {Phys. Rev. A},
	language = {en},
	month = oct,
	number = {4},
	pages = {042501},
	title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory},
	volume = {90},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}}

@article{Yang_2017,
	author = {Yang, Zeng-Hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1103/PhysRevLett.119.033003},
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	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = jul,
	number = {3},
	pages = {033003},
	title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}},
	volume = {119},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}}

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@article{Zhao_2011,
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	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1103/PhysRevA.84.032513},
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	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	month = sep,
	number = {3},
	title = {Correlation Energy of Anisotropic Quantum Dots},
	volume = {84},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.84.032513}}

@article{Zhao_2016,
	author = {Zhao, Luning and Neuscamman, Eric},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00480},
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	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {3719-3726},
	title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00480}}

@article{Zhou_2017,
	author = {Zhou, Xiaojun and Wang, Fan},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/jcc.24750},
	issn = {1096-987X},
	journal = {J. Comput. Chem.},
	keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
	number = {11},
	pages = {798--806},
	title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
	url = {http://dx.doi.org/10.1002/jcc.24750},
	volume = {38},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24750}}

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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3220671},
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	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = sep,
	number = {12},
	pages = {124103},
	title = {Excited States of Methylene from Quantum {{Monte Carlo}}},
	volume = {131},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3220671}}

@article{Zimmerman_2011,
	author = {Zimmerman, Paul M. and Bell, Franziska and Casanova, David and {Head-Gordon}, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ja208431r},
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	journal = {J. Am. Chem. Soc.},
	language = {en},
	month = dec,
	number = {49},
	pages = {19944-19952},
	shorttitle = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}},
	title = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}: {{From Single Exciton}} to {{Two Triplets}}},
	volume = {133},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1021/ja208431r}}

@article{Zimmerman_2013,
	author = {Zimmerman, Paul M. and Musgrave, Charles B. and {Head-Gordon}, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ar3001734},
	issn = {0001-4842, 1520-4898},
	journal = {Acc. Chem. Res.},
	language = {en},
	month = jun,
	number = {6},
	pages = {1339-1347},
	title = {A {{Correlated Electron View}} of {{Singlet Fission}}},
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	file = {/Users/loos/Zotero/storage/DK4SKK42/Ren_2015.pdf},
	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	language = {en},
	month = aug,
	number = {8},
	pages = {081104},
	shorttitle = {Beyond the {{G W}} Approximation},
	title = {Beyond the {{G W}} Approximation: {{A}} Second-Order Screened Exchange Correction},
	volume = {92},
	year = {2015},
	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.92.081104}}

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	author = {Neuhauser, Daniel and Gao, Yi and Arntsen, Christopher and Karshenas, Cyrus and Rabani, Eran and Baer, Roi},
	doi = {10.1103/PhysRevLett.113.076402},
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	issn = {0031-9007, 1079-7114},
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	language = {en},
	month = aug,
	number = {7},
	shorttitle = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}},
	title = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}: {{The Stochastic G W Approach}}},
	volume = {113},
	year = {2014},
	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.113.076402}}

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	author = {Neuhauser, Daniel and Baer, Roi and Zgid, Dominika},
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	language = {en},
	month = nov,
	number = {11},
	pages = {5396--5403},
	title = {Stochastic {{Self}}-{{Consistent Second}}-{{Order Green}}'s {{Function Method}} for {{Correlation Energies}} of {{Large Electronic Systems}}},
	volume = {13},
	year = {2017},
	Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b00792}}

@article{Ortiz_2013,
	author = {Ortiz, Joseph Vincent},
	doi = {10.1002/wcms.1116},
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	issn = {17590876},
	journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
	language = {en},
	month = mar,
	number = {2},
	pages = {123--142},
	shorttitle = {Electron Propagator Theory},
	title = {Electron Propagator Theory: An Approach to Prediction and Interpretation in Quantum Chemistry: {{Electron}} Propagator Theory},
	volume = {3},
	year = {2013},
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@article{Pavlyukh_2016,
	author = {Pavlyukh, Y. and Uimonen, A.-M. and Stefanucci, G. and {van Leeuwen}, R.},
	doi = {10.1103/PhysRevLett.117.206402},
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	month = nov,
	number = {20},
	title = {Vertex {{Corrections}} for {{Positive}}-{{Definite Spectral Functions}} of {{Simple Metals}}},
	volume = {117},
	year = {2016},
	Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.117.206402}}

@article{Pavosevic_2017,
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	language = {en},
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	pages = {121101},
	shorttitle = {Communication},
	title = {Communication: {{Explicitly}} Correlated Formalism for Second-Order Single-Particle {{Green}}'s Function},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.5000916}}

@article{Peng_2013,
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	pages = {104112},
	title = {Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster Doubles},
	volume = {139},
	year = {2013},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4820556}}

@article{Stan_2015,
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	title = {Unphysical and physical solutions in many-body theories: from weak to strong correlation},
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	year = {2015},
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@article{Tarantino_2018,
	author = {Walter Tarantino and Bernardo S Mendoza and Pina Romaniello and J A Berger and Lucia Reining},
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	title = {Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient},
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	year = {2018}}

@article{Kozik_2014,
	author = {Kozik, Evgeny and Ferrero, Michel and Georges, Antoine},
	doi = {10.1103/PhysRevLett.114.156402},
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	pages = {156402},
	publisher = {American Physical Society},
	title = {Nonexistence of the Luttinger-Ward Functional and Misleading Convergence of Skeleton Diagrammatic Series for Hubbard-Like Models},
	volume = {114},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.114.156402}}

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	author = {Sch\"afer, T. and Rohringer, G. and Gunnarsson, O. and Ciuchi, S. and Sangiovanni, G. and Toschi, A.},
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	publisher = {American Physical Society},
	title = {Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level},
	volume = {110},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.110.246405}}

@article{Schaefer_2016,
	author = {Sch\"afer, T. and Ciuchi, S. and Wallerberger, M. and Thunstr\"om, P. and Gunnarsson, O. and Sangiovanni, G. and Rohringer, G. and Toschi, A.},
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	numpages = {25},
	pages = {235108},
	publisher = {American Physical Society},
	title = {Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108},
	volume = {94},
	year = {2016},
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@article{Rossi_2015,
	abstract = {Recently, Kozik, Ferrero and Georges discovered numerically that for a family of fundamental models of interacting fermions, the self-energy ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn1.gif] {${\rm{\Sigma }}[G]$} is a multi-valued functional of the fully dressed single-particle propagator G , and that the skeleton diagrammatic series ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn2.gif] {${{\rm{\Sigma }}}_{{\rm{bold}}}[G]$} converges to the wrong branch above a critical interaction strength. We consider the zero space-time dimensional case, where the same mathematical phenomena appear from elementary algebra. We also find a similar phenomenology for the fully bold formalism built on the fully dressed single-particle propagator and pair propagator.},
	author = {Riccardo Rossi and F{\'e}lix Werner},
	date-modified = {2018-07-18 13:15:08 +0000},
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	number = {48},
	pages = {485202},
	title = {Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions},
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	volume = {48},
	year = {2015},
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	title = {Ab Initio Calculation of the Electronic and Optical Properties of Solid Pentacene},
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	title = {Ab Initio Calculations of Optical Absorption Spectra: Solution of the Bethe--Salpeter Equation Within Density Matrix Perturbation Theory},
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	pages = {125307},
	publisher = {American Physical Society},
	title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA From First Principles},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307},
	volume = {85},
	year = {2012},
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	pages = {195307},
	publisher = {American Physical Society},
	title = {Excitons in Molecular Crystals From First-Principles Many-Body Perturbation Theory: Picene Versus Pentacene},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307},
	volume = {86},
	year = {2012},
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	numpages = {8},
	pages = {205111},
	publisher = {American Physical Society},
	title = {All-Electron GW+Bethe-Salpeter Calculations on Small Molecules},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111},
	volume = {91},
	year = {2015},
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	doi = {10.1103/PhysRevB.96.195115},
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	journal = {Phys. Rev. B},
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	numpages = {7},
	pages = {195115},
	publisher = {American Physical Society},
	title = {Simple many-body based screening mixing ansatz for improvement of $GW$/Bethe-Salpeter equation excitation energies of molecular systems},
	volume = {96},
	year = {2017},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.96.195115},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.96.195115}}

@article{Cocchi_2015,
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	journal = {Phys. Rev. B},
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	numpages = {7},
	pages = {205105},
	publisher = {American Physical Society},
	title = {Bound Excitons and Many-Body Effects in X-Ray Absorption Spectra of Azobenzene-Functionalized Self-Assembled Monolayers},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105},
	volume = {92},
	year = {2015},
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	numpages = {6},
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	publisher = {American Physical Society},
	title = {Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach},
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	volume = {119},
	year = {2017},
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	pages = {187402},
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	title = {Renormalization of Optical Excitations in Molecules Near a Metal Surface},
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	year = {2011},
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	title = {Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory},
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	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct300311x}}

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	numpages = {6},
	pages = {167801},
	publisher = {American Physical Society},
	title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801},
	volume = {109},
	year = {2012},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801},
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	doi = {10.1021/acs.jctc.6b00163},
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	number = {6},
	pages = {2834-2842},
	title = {Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes},
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	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00163}}

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	issue = {15},
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	numpages = {9},
	pages = {155109},
	publisher = {American Physical Society},
	title = {Exploring Approximations to the $GW$ Self-Energy Ionic Gradients},
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	volume = {91},
	year = {2015},
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	issue = {10},
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	numpages = {6},
	pages = {100301},
	publisher = {American Physical Society},
	title = {Correlation Effects on Electron-Phonon Coupling in Semiconductors: Many-Body Theory Along Thermal Lines},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301},
	volume = {93},
	year = {2016},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.93.100301}}

@article{Zhenglu_2019,
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