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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2019-05-30 22:48:56 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{Dunning_1989,
Author = {T. H. {Dunning, Jr.}},
Date-Added = {2019-01-18 18:10:46 +0100},
Date-Modified = {2019-01-18 18:11:51 +0100},
Doi = {10.1063/1.456153},
Journal = {J. Chem. Phys.},
Pages = {1007},
Title = {Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen},
Volume = {90},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1063/1.456153}}
@article{Francl_1982,
Author = {M. M. Francl and W. J. Petro and W. J. Hehre and J. S. Binkley and M. S. Gordon and D. J. DeFrees and J. A. Pople},
Date-Added = {2019-01-18 18:05:48 +0100},
Date-Modified = {2019-01-18 18:30:49 +0100},
Doi = {10.1063/1.444267},
Journal = {J. Chem. Phys.},
Pages = {3654},
Title = {Self-Consistent Molecular Orbital Methods. 23. A polarization-type basis set for 2nd-row elements},
Volume = {77},
Year = {1982},
Bdsk-Url-1 = {https://doi.org/10.1063/1.444267}}
@article{Maitra_2017,
Author = {N. T. Maitra},
Date-Added = {2019-01-17 23:05:30 +0100},
Date-Modified = {2019-01-17 23:09:23 +0100},
Journal = {J. Phys. Cond. Matt.},
Keywords = {10.1088/1361-648X/aa836e},
Pages = {423001},
Title = {Charge Transfer In Time-Dependent Density Functional Theory},
Volume = {29},
Year = {2017}}
@article{Scemama_2018b,
Author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
Date-Added = {2018-11-29 13:29:19 +0100},
Date-Modified = {2018-11-29 13:33:02 +0100},
Doi = {10.1063/1.5041327},
Journal = {The Journal of Chemical Physics},
Month = {jul},
Number = {3},
Pages = {034108},
Publisher = {{AIP} Publishing},
Title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
Url = {https://doi.org/10.1063%2F1.5041327},
Volume = {149},
Year = 2018,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.5041327},
Bdsk-Url-2 = {https://doi.org/10.1063/1.5041327}}
@article{Christiansen_1996,
Author = {Christiansen, Ove and Koch, Henrik and Halkier, Asger and Jo/rgensen, Poul and Helgaker, Trygve and {S\'anchez de Mer\'as}, Alfredo},
Date-Added = {2018-11-23 11:46:18 +0100},
Date-Modified = {2018-11-23 11:46:18 +0100},
Doi = {10.1063/1.471985},
Issn = {0021-9606, 1089-7690},
Journal = {The Journal of Chemical Physics},
Language = {en},
Month = oct,
Number = {16},
Pages = {6921-6939},
Shorttitle = {Large-scale Calculations of Excitation Energies in Coupled Cluster Theory},
Title = {Large-scale Calculations of Excitation Energies in Coupled Cluster Theory: {{The}} Singlet Excited States of Benzene},
Volume = {105},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471985}}
@article{Lee_1989,
Author = {T. J. Lee and P. R. Taylor},
Date-Added = {2018-11-20 16:25:51 +0100},
Date-Modified = {2018-11-20 16:26:43 +0100},
Journal = {Int. J. Quant. Chem.},
Number = {199},
Title = {A diagnostic for determining the quality of single‐reference electron correlation methods},
Volume = {S23},
Year = {1989}}
@article{Boulanger_2014,
Author = {Paul Boulanger and Denis Jacquemin and Ivan Duchemin and Xavier Blase},
Date-Added = {2018-11-18 22:26:28 +0100},
Date-Modified = {2018-11-29 13:38:29 +0100},
Doi = {10.1021/ct401101u},
Journal = {J. Chem. Theory Comput.},
Pages = {1212-1218},
Title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct401101u}}
@article{Giner_2015b,
Author = {Giner, Emmanuel and Angeli, Celestino},
Date-Added = {2018-11-18 21:37:41 +0100},
Date-Modified = {2018-11-18 21:37:41 +0100},
Doi = {10.1063/1.4931639},
File = {/Users/loos/Zotero/storage/8FL9BQ3F/Giner and Angeli - 2015 - Metal-ligand delocalization and spin density in th.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {124305},
Shorttitle = {Metal-Ligand Delocalization and Spin Density in the {{CuCl}} {\textsubscript{2}} and [{{CuCl}} {\textsubscript{4}} ] {\textsuperscript{2-}} Molecules},
Title = {Metal-Ligand Delocalization and Spin Density in the {{CuCl}} {\textsubscript{2}} and [{{CuCl}} {\textsubscript{4}} ] {\textsuperscript{2-}} Molecules: {{Some}} Insights from Wave Function Theory},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4931639}}
@article{Finley_1998,
Author = {Finley, James and Malmqvist, Per-\AA{}ke and Roos, Bj\"orn O. and {Serrano-Andr\'es}, Luis},
Date-Added = {2018-11-18 21:03:51 +0100},
Date-Modified = {2018-11-18 21:03:51 +0100},
Doi = {10.1016/S0009-2614(98)00252-8},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {2-4},
Pages = {299-306},
Title = {The Multi-State {{CASPT2}} Method},
Volume = {288},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(98)00252-8}}
@article{Shiozaki_2011,
Author = {Shiozaki, Toru and Gy{\H o}rffy, Werner and Celani, Paolo and Werner, Hans-Joachim},
Date-Added = {2018-11-18 21:03:51 +0100},
Date-Modified = {2018-11-18 21:04:03 +0100},
Doi = {10.1063/1.3633329},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {081106},
Shorttitle = {Communication},
Title = {Communication: {{Extended}} Multi-State Complete Active Space Second-Order Perturbation Theory: {{Energy}} and Nuclear Gradients},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3633329}}
@article{molpro,
Abstract = {Abstract Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry},
Author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Sch{\"u}tz, Martin},
Date-Added = {2018-11-18 20:52:22 +0100},
Date-Modified = {2019-01-18 18:32:15 +0100},
Doi = {10.1002/wcms.82},
Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82},
Journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
Number = {2},
Pages = {242-253},
Title = {Molpro: a general-purpose quantum chemistry program package},
Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82},
Volume = {2},
Year = {2011},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82},
Bdsk-Url-2 = {https://doi.org/10.1002/wcms.82}}
@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 = {2018-11-18 20:00:54 +0100},
Date-Modified = {2018-11-18 20:00:54 +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},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}}
@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 = {2018-11-18 20:00:31 +0100},
Date-Modified = {2018-11-18 20:00:31 +0100},
Note = {See: www.mrcc.hu.},
Title = {MRCC, Quantum Chemical Program},
Year = {2017}}
@misc{cfour,
Date-Added = {2018-11-18 19:59:43 +0100},
Date-Modified = {2018-11-18 19:59:43 +0100},
Note = {CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jus{\'e}lius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. M{\"u}ck, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. V{\'a}zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml{\"o}f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J{\o}rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W{\"u}llen. For the current version, see http://www.cfour.de.}}
@article{Barbatti_2004,
Author = {M. Barbatti and J. Paier and H. Lischka},
Date-Added = {2018-11-16 22:48:03 +0100},
Date-Modified = {2018-11-29 13:49:08 +0100},
Doi = {10.1063/1.1807378},
Journal = {J. Chem. Phys.},
Pages = {11614},
Title = {Photochemistry Of Ethylene: A Multireference Configuration Interaction Investigation Of The Excited-State Energy Surfaces},
Volume = {121},
Year = {20004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1807378}}
@article{Sagredo_2018,
Author = {Sagredo, Francisca and Burke, Kieron},
Date-Added = {2018-11-06 16:15:48 +0100},
Date-Modified = {2018-11-06 16:15:48 +0100},
Doi = {10.1063/1.5043411},
File = {/Users/loos/Zotero/storage/DBPV69BW/Sagredo and Burke - 2018 - Accurate double excitations from ensemble density .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {13},
Pages = {134103},
Title = {Accurate Double Excitations from Ensemble Density Functional Calculations},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5043411}}
@article{Abrams_2004,
Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-29 13:53:01 +0100},
Doi = {10.1063/1.1804498},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {9211-9219},
Shorttitle = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma$g}}+, {{B 1$\Delta$g}}, and {{B}}${'}$ {{1$\Sigma$g}}+ States of {{C2}}},
Title = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma_g^+$}}, {{B 1$\Delta_g$}}, and {{B}}${'}$ {{1$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Challenge for Approximate Methods},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1804498}}
@article{Ahmed_2004,
Author = {Ahmed, Khalil and {Balint-Kurti}, Gabriel G. and Western, Colin M.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.1806820},
File = {/Users/loos/Zotero/storage/IFFHAPDR/Ahmed et al. - 2004 - iAb Initioi calculations and vibrational ener.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {10041-10051},
Title = {{\emph{Ab }}{{{\emph{Initio}}}} Calculations and Vibrational Energy Level Fits for the Lower Singlet Potential-Energy Surfaces of {{C3}}},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1806820}}
@article{Carter_1980,
Author = {Carter, S. and Mills, I.M. and Murrell, J.N.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/0022-2852(80)90332-X},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = may,
Number = {1},
Pages = {110-121},
Title = {Analytical Functions for the Ground State Potential Surfaces of And},
Volume = {81},
Year = {1980},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(80)90332-X}}
@article{Carter_1984,
Author = {Carter, S. and Mills, I.M. and Dixon, R.N.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/0022-2852(84)90171-1},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = aug,
Number = {2},
Pages = {411-422},
Title = {Potential Energy Surface Intersections for Triatomic Molecules},
Volume = {106},
Year = {1984},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90171-1}}
@article{Chabalowski_1986,
Author = {Chabalowski, Cary F. and Buenker, Robert J. and Peyerimhoff, Sigrid D.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-29 13:54:08 +0100},
Doi = {10.1063/1.450180},
File = {/Users/loos/Zotero/storage/NSUCTBW7/Chabalowski et al. - 1986 - iAi ibi iii ini iii it.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {1},
Pages = {268-274},
Title = {Ab initio Study of the Locations and Intensities of the Lowest-lying Electronic Transitions of the {{C}} {\textsubscript{3}} and {{C}} {\textsubscript{2}} {{O}} Molecules},
Volume = {84},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1063/1.450180}}
@article{Clementi_1962,
Author = {Clementi, Enrico and McLean, A. D.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.1732314},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {1},
Pages = {45-47},
Title = {{{SCF}}-{{LCAO}}-{{MO Wave Function}} for the {\textsuperscript{1}} {{$\Sigma$}} {\textsubscript{ {\emph{g}} }} {\textsuperscript{+}} {{Ground State}} of {{C}} {\textsubscript{3}}},
Volume = {36},
Year = {1962},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1732314}}
@article{Clementi_1962a,
Author = {Clementi, E. and Clementi, H.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.1732385},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {11},
Pages = {2824-2833},
Title = {Electron {{Distributions}} in {{Small Molecules}}},
Volume = {36},
Year = {1962},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1732385}}
@article{Hoffmann_1966,
Author = {Hoffmann, R.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/0040-4020(66)80020-0},
Issn = {00404020},
Journal = {Tetrahedron},
Language = {en},
Month = jan,
Number = {2},
Pages = {521-538},
Title = {Extended H\"uckel Theory\textemdash{}V},
Volume = {22},
Year = {1966},
Bdsk-Url-1 = {https://doi.org/10.1016/0040-4020(66)80020-0}}
@article{Jensen_1989,
Author = {Jensen, Per},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1135/cccc19891209},
Issn = {0010-0765, 1212-6950},
Journal = {Collect. Czechoslov. Chem. Commun.},
Language = {en},
Number = {5},
Pages = {1209-1218},
Title = {The Potential Energy Surface for the {{C3}} Molecule Determined from Experimental Data. {{Evidence}} for a Bent Equilibrium Structure},
Volume = {54},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1135/cccc19891209}}
@article{Jensen_1992,
Author = {Jensen, Per and Rohlfing, Celeste McMichael and Alml\"of, Jan},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.462976},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {5},
Pages = {3399-3411},
Title = {Calculation of the Complete-active-space Self-consistent-field Potential-energy Surface, the Dipole Moment Surfaces, the Rotation\textendash{}Vibration Energies, and the Vibrational Transition Moments for {{C}} {\textsubscript{3}} ( {{{\emph{X}}}} \~ {\textsuperscript{1}} {{$\Sigma$}} {\textsuperscript{+}} {\textsubscript{ {\emph{g}} }} )},
Volume = {97},
Year = {1992},
Bdsk-Url-1 = {https://doi.org/10.1063/1.462976}}
@article{Jorgensen_1989,
Author = {Jorgensen, Uffe G. and Almlof, Jan and Siegbahn, Per E. M.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1086/167729},
Issn = {0004-637X, 1538-4357},
Journal = {Astrophys. J.},
Language = {en},
Month = aug,
Pages = {554},
Title = {Complete Active Space Self-Consistent Field Calculations of the Vibrational Band Strengths for {{C3}}},
Volume = {343},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1086/167729}}
@article{Kraemer_1984,
Author = {Kraemer, W.P. and Bunker, P.R. and Yoshimine, M.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/0022-2852(84)90276-5},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = sep,
Number = {1},
Pages = {191-207},
Title = {A Theoretical Study of the Rotation-Vibration Energy Levels and Dipole Moment Functions of {{CCN}}+, {{CNC}}+, and {{C3}}},
Volume = {107},
Year = {1984},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90276-5}}
@article{Liskow_1972,
Author = {Liskow, Dean H. and Bender, Charles F. and Schaefer, Henry F.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.1676990},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {10},
Pages = {5075-5080},
Title = {Bending {{Frequency}} of the {{C}} {\textsubscript{3}} {{Molecule}}},
Volume = {56},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1676990}}
@article{Mebel_2002,
Abstract = {Ab initio CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) calculations have been performed to investigate potential energy surfaces of the C\dh{}3Pj\TH{} \th{} C2H\dh{}X2R\th\TH{} and CH\dh{}X2PX\TH{} \th{} C2\dh{}X1R\th{}g \TH{} reactions. Both reactions are shown to proceed by barrierless additions of C\dh{}3Pj\TH{} and CH to C2H and C2, respectively, to produce the c-C3H\dh{}X2B1\TH{} and l-C3H\dh{}X2PX\TH{} intermediates with high exothermicities, which can rearrange to each other via a barrier of 27 kcal/mol. l-C3H fragments into l-C3\dh{}X1R\th{}g \TH{} \th{} H\dh{}2S1=2\TH{} (the major product), and c-C3H dissociates to c-C3\dh{}X3A20 \TH{} \th{} H\dh{}2S1=2\TH{} (the minor product), both without an exit barrier. The reactions represent facile neutral\textendash{}neutral pathways to produce tricarbon isomers in interstellar environments. \'O 2002 Elsevier Science B.V. All rights reserved.},
Author = {Mebel, A M and Kaiser, R I},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-27 22:05:18 +0100},
Doi = {10.1016/S0009-2614(02)00781-9},
File = {/Users/loos/Zotero/storage/ILSDIPL8/Mebel and Kaiser - 2002 - An ab initio study on the formation of interstella.pdf},
Journal = {Chem. Phys. Lett.},
Language = {en},
Pages = {139},
Title = {An Ab Initio Study on the Formation of Interstellar Tricarbon Isomers},
Volume = {360},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(02)00781-9}}
@article{Mladenovic_1994,
Author = {Mladenovi\'c, M. and Schmatz, S. and Botschwina, P.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.467305},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {7},
Pages = {5891-5899},
Title = {Large-scale {\emph{Ab}} {\emph{Initio}} Calculations for {{C}} {\textsubscript{3}}},
Volume = {101},
Year = {1994},
Bdsk-Url-1 = {https://doi.org/10.1063/1.467305}}
@article{Monninger_2002,
Author = {Monninger, G. and F\"orderer, M. and G\"urtler, P. and Kalhofer, S. and Petersen, S. and Nemes, L. and Szalay, P. G. and Kr\"atschmer, W.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1021/jp0142536},
File = {/Users/loos/Zotero/storage/IV5NSHLY/Monninger et al. - 2002 - Vacuum Ultraviolet Spectroscopy of the Carbon Mole.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = jun,
Number = {24},
Pages = {5779-5788},
Shorttitle = {Vacuum {{Ultraviolet Spectroscopy}} of the {{Carbon Molecule C}} {\textsubscript{3}} in {{Matrix Isolated State}}},
Title = {Vacuum {{Ultraviolet Spectroscopy}} of the {{Carbon Molecule C}} {\textsubscript{3}} in {{Matrix Isolated State}}: {{Experiment}} and {{Theory}}},
Volume = {106},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0142536}}
@article{Mulliken_1939,
Author = {Mulliken, Robert S.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1103/PhysRev.56.778},
File = {/Users/loos/Zotero/storage/J6KGV5FG/Mulliken - 1939 - Note on Electronic States of Diatomic Carbon, and .pdf},
Issn = {0031-899X},
Journal = {Phys. Rev.},
Language = {en},
Month = oct,
Number = {8},
Pages = {778-781},
Title = {Note on {{Electronic States}} of {{Diatomic Carbon}}, and the {{Carbon}}-{{Carbon Bond}}},
Volume = {56},
Year = {1939},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.56.778}}
@article{Murrell_1990,
Author = {Murrell, J. N.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1002/qua.560370108},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Month = jan,
Number = {1},
Pages = {95-102},
Title = {The Many-Body Expansion of the Potential Energy Function for Elemental Clusters},
Volume = {37},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.560370108}}
@article{Peric-Radic_1977,
Author = {{Peri\'c-Radi\'c}, J. and R\"omelt, J. and Peyerimhoff, S.D. and Buenker, R.J.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/0009-2614(77)80197-8},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = sep,
Number = {2},
Pages = {344-350},
Title = {Configuration Interaction Calculation of the Potential Curves for the {{C3}} Molecule in Its Ground and Lowest-Lying {{$\Pi$u}} States},
Volume = {50},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80197-8}}
@article{Pitzer_1959,
Author = {Pitzer, Kenneth S and Clementi, Enrico},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-06 16:30:13 +0100},
Doi = {10.1021/ja01526a010},
File = {/Users/loos/Zotero/storage/VPZVZ9RH/Pitzer and Clementi - 1959 - Large Molecules in Carbon Vapor.pdf},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Pages = {4477},
Title = {Large {{Molecules}} in {{Carbon Vapor}}},
Volume = {81},
Year = {1959},
Bdsk-Url-1 = {https://doi.org/10.1021/ja01526a010}}
@article{Rocha_2015,
Author = {Rocha, C. M. R. and Varandas, A. J. C.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.4928434},
File = {/Users/loos/Zotero/storage/DQG3I225/Rocha and Varandas - 2015 - Accurate iab initioi -based double many-body .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {7},
Pages = {074302},
Title = {Accurate {\emph{Ab Initio}} -Based Double Many-Body Expansion Potential Energy Surface for the Adiabatic Ground-State of the {{C}} {\textsubscript{3}} Radical Including Combined {{Jahn}}-{{Teller}} plus Pseudo-{{Jahn}}-{{Teller}} Interactions},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4928434}}
@article{Rocha_2016,
Author = {Rocha, C. M. R. and Varandas, A. J. C.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.4941382},
File = {/Users/loos/Zotero/storage/X4YMDWR5/Rocha and Varandas - 2016 - The Jahn-Teller plus pseudo-Jahn-Teller vibronic p.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {6},
Pages = {064309},
Title = {The {{Jahn}}-{{Teller}} plus Pseudo-{{Jahn}}-{{Teller}} Vibronic Problem in the {{C}} {\textsubscript{3}} Radical and Its Topological Implications},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4941382}}
@article{Romelt_1978,
Author = {R\"omelt, Joachim and Peyerimhoff, Sigrid D. and Buenker, Robert J.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/0009-2614(78)80305-4},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = sep,
Number = {1},
Pages = {1-7},
Title = {Ab Initio {{MRD CI}} Calculations for the Electron Spectrum of the {{C3}} Radical},
Volume = {58},
Year = {1978},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(78)80305-4}}
@article{Saha_2006b,
Author = {Saha, Sudarshana and Western, Colin M.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-27 22:06:19 +0100},
Doi = {10.1063/1.2399528},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {22},
Pages = {224307},
Title = {Experimental and {\emph{Ab Initio}} Study of a New {{D\~{$\Delta$}g1}} State of the {{C3}} Radical},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2399528}}
@article{Schroder_2016,
Author = {Schr\"oder, Benjamin and Sebald, Peter},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.4940780},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {4},
Pages = {044307},
Shorttitle = {High-Level Theoretical Rovibrational Spectroscopy beyond Fc-{{CCSD}}({{T}})},
Title = {High-Level Theoretical Rovibrational Spectroscopy beyond Fc-{{CCSD}}({{T}}): {{The C}} {\textsubscript{3}} Molecule},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4940780}}
@article{Sherrill_2005,
Author = {Sherrill, C. David and Piecuch, Piotr},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-29 13:51:29 +0100},
Doi = {10.1063/1.1867379},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {12},
Pages = {124104},
Shorttitle = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}},
Title = {The {{X $\Sigma_g^+$}}, {{B $\Delta_g$}}, and {{B}}${'}${{$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1867379}}
@article{Sherrill_2005a,
Author = {Sherrill, C. David and Piecuch, Piotr},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.1867379},
File = {/Users/loos/Zotero/storage/HGIQ68V6/Sherrill and Piecuch - 2005 - The XΣg+1, BΔg1, and B′Σg+1 states of C2 A compar.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {12},
Pages = {124104},
Shorttitle = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}},
Title = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}: {{A}} Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1867379}}
@article{Spirko_1997,
Author = {{Spirko}, V. and Mengel, Markus and Jensen, Per},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-27 13:39:25 +0100},
Doi = {10.1006/jmsp.1996.7257},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = may,
Number = {1},
Pages = {129-138},
Title = {Calculation of {{Rotation}}\textendash{{Vibration Energy Levels}} in {{Ground State C3by}} a {{Born}}\textendash{{Oppenheimer}}-{{Type Separation}} of the {{Vibrational Motions}}},
Volume = {183},
Year = {1997},
Bdsk-Url-1 = {https://doi.org/10.1006/jmsp.1996.7257}}
@article{Terentyev_2004,
Author = {Terentyev, A. and Scholz, R. and Schreiber, M. and Seifert, G.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.1786291},
File = {/Users/loos/Zotero/storage/DI5FE5KF/Terentyev et al. - 2004 - Theoretical investigation of excited states of C3.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {5767-5776},
Title = {Theoretical Investigation of Excited States of {{C3}}},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1786291}}
@article{Varandas_2008a,
Author = {Varandas, A. J. C.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1063/1.3036115},
File = {/Users/loos/Zotero/storage/YLAQVPMJ/Varandas - 2008 - Extrapolation to the complete-basis-set limit and .pdf},
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$1g}}+ States of {{C2}}},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
@article{Varandas_2009,
Abstract = {We report a simple, yet reliable, scheme for the direct diabatization of two adiabatic states showing an avoided intersection. The method requires only discrete ab initio points for the adiabatic curves, but can provide also a robust tool for analytic modeling purposes. The approach is illustrated for the dicarbon molecule.},
Author = {Varandas, A.J.C.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/j.cplett.2009.02.028},
File = {/Users/loos/Zotero/storage/VAIUB6CP/Varandas - 2009 - A simple, yet reliable, direct diabatization schem.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = mar,
Number = {4-6},
Pages = {315-321},
Title = {A Simple, yet Reliable, Direct Diabatization Scheme. {{The 1$\Sigma$g}}+ States of {{C2}}},
Volume = {471},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2009.02.028}}
@article{Varandas_2018,
Author = {Varandas, A. J. C. and Rocha, C. M. R.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1098/rsta.2017.0145},
File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =2−4) c.pdf},
Issn = {1364-503X, 1471-2962},
Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.},
Language = {en},
Month = mar,
Number = {2115},
Pages = {20170145},
Shorttitle = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4)},
Title = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4): Current Status},
Volume = {376},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2017.0145}}
@article{Yousaf_2008,
Abstract = {We present the results of correlated calculations on a variety of small carbon rings. Equilibrium structures and vibrational frequencies are calculated and transition states connecting symmetry-equivalent minima are considered in detail. We show that neither single-reference coupled-cluster nor multiconfigurational self-consistent field methods (even after perturbational inclusion of dynamical correlation effects) give qualitatively correct potential surfaces in the vicinity of the minima, suggesting that there is little recourse for these systems other than a multireference coupled-cluster treatment. Density-functional theory using the B3LYP functional produces results broadly in agreement with single-reference coupled-cluster methods and is thus no more reliable, but considerably more economical.},
Author = {Yousaf, Kazim E. and Taylor, Peter R.},
Date-Added = {2018-11-01 21:28:42 +0100},
Date-Modified = {2018-11-01 21:28:42 +0100},
Doi = {10.1016/j.chemphys.2008.02.059},
File = {/Users/loos/Zotero/storage/26PKD7T6/Yousaf and Taylor - 2008 - On the electronic structure of small cyclic carbon.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jun,
Number = {1-3},
Pages = {58-68},
Title = {On the Electronic Structure of Small Cyclic Carbon Clusters},
Volume = {349},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2008.02.059}}
@article{Bernardi_1990,
Author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-11-06 16:14:13 +0100},
Doi = {10.1021/ja00161a013},
Issn = {0002-7863},
Journal = {J. Am. Chem. Soc.},
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 = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:26:15 +0200},
Doi = {10.1039/cs9962500321},
Issn = {0306-0012, 1460-4744},
Journal = {Chemical Society Reviews},
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{Boggio-Pasqua_2007,
Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-11-06 16:13:03 +0100},
Doi = {10.1021/jo070452v},
Issn = {0022-3263, 1520-6904},
Journal = {J. Org. Chem.},
Language = {en},
Month = jun,
Number = {12},
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}}
@inbook{Klessinger_1995,
Address = {New York},
Author = {Klessinger, Martin and Michl, Josef},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:32:24 +0200},
Isbn = {978-1-56081-588-4 978-0-471-18576-5},
Note = {OCLC: 27226211},
Publisher = {{VCH}},
Title = {Excited States and Photochemistry of Organic Molecules},
Year = {1995}}
@book{Olivucci_2010,
Address = {Amsterdam; Boston (Mass.); Paris},
Author = {Olivucci, Massimo},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:32:44 +0200},
Isbn = {978-0-08-045519-8},
Note = {OCLC: 800555856},
Publisher = {{Elsevier Science}},
Title = {Computational Photochemistry},
Year = {2010}}
@inbook{Robb_2007,
Address = {Hoboken, NJ, USA},
Author = {Robb, Michael A. and Garavelli, Marco and Olivucci, Massimo and Bernardi, Fernando},
Booktitle = {Reviews in {{Computational Chemistry}}},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:31:07 +0200},
Doi = {10.1002/9780470125922.ch2},
Editor = {Lipkowitz, Kenny B. and Boyd, Donald B.},
Isbn = {978-0-470-12592-2 978-0-471-36168-8},
Pages = {87-146},
Publisher = {{John Wiley \& Sons, Inc.}},
Title = {A {{Computational Strategy}} for {{Organic Photochemistry}}},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1002/9780470125922.ch2}}
@article{VanderLugt_1969,
Author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-11-06 16:14:42 +0100},
Doi = {10.1021/ja01050a019},
Issn = {0002-7863},
Journal = {J. Am. Chem. Soc.},
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{Sokolov_2016a,
Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic},
Date-Added = {2018-10-01 10:26:51 +0200},
Date-Modified = {2018-11-06 16:26:06 +0100},
Doi = {10.1063/1.4941606},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {6},
Pages = {064102},
Title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4941606}}
@article{Wouters_2014,
Author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
Date-Added = {2018-10-01 10:26:51 +0200},
Date-Modified = {2018-11-06 16:12:01 +0100},
Doi = {10.1016/j.cpc.2014.01.019},
Issn = {00104655},
Journal = {Comput. Phys. Comm.},
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{cite-key,
Date-Added = {2018-10-01 10:22:34 +0200},
Date-Modified = {2018-10-01 10:23:03 +0200},
Bdsk-Url-1 = {http://aip.scitation.org/doi/pdf/10.1063/1.4941606?class=pdf}}
@article{Flicker_1977,
Author = {Flicker, Wayne M. and Mosher, Oren A. and Kuppermann, Aron},
Date-Added = {2018-09-27 22:11:56 +0200},
Date-Modified = {2018-09-27 22:11:56 +0200},
Doi = {10.1016/0009-2614(77)80073-0},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {3},
Pages = {492-497},
Title = {Low Energy, Variable Angle Electron-Impact Excitation of 1,3,5-Hexatriene},
Volume = {45},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80073-0}}
@article{Sharma_2015b,
Author = {Sharma, Sandeep},
Date-Added = {2018-09-27 15:47:17 +0200},
Date-Modified = {2018-09-27 15:47:17 +0200},
Doi = {10.1063/1.4905237},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {2},
Pages = {024107},
Title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4905237}}
@article{Angeli_2012,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
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},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.689872}}
@article{Blunt_2015,
Author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
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}}},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}}
@article{Booth_2011,
Author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
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{Boschen_2014,
Author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-11-29 13:48:41 +0100},
Doi = {10.1007/s00214-013-1425-x},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = feb,
Number = {2},
Pages = {1425},
Title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C$_2$}}},
Volume = {133},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}}
@article{Mahapatra_2008,
Author = {Mahapatra, Uttam Sinha and Chattopadhyay, Sudip and Chaudhuri, Rajat K.},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
Doi = {10.1063/1.2952666},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {2},
Pages = {024108},
Title = {Molecular Applications of State-Specific Multireference Perturbation Theory to {{HF}}, {{H2O}}, {{H2S}}, {{C2}}, and {{N2}} Molecules},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2952666}}
@article{Purwanto_2009a,
Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
Doi = {10.1063/1.3077920},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {9},
Pages = {094107},
Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}},
Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}}
@article{Shi_2011,
Author = {Shi, Deheng and Zhang, Xiaoniu and Sun, Jinfeng and Zhu, Zunlue},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
Doi = {10.1080/00268976.2011.564593},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = jun,
Number = {11},
Pages = {1453-1465},
Title = {{{MRCI}} Study on Spectroscopic and Molecular Properties of {{B}} {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{g}} , , {{C}} {\textsuperscript{1}} {{$\Pi$}} {\textsubscript{g}} , , and 1 {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{u}} Electronic States of the {{C}} {\textsubscript{2}} Radical},
Volume = {109},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2011.564593}}
@article{Su_2011,
Author = {Su, Peifeng and Wu, Jifang and Gu, Junjing and Wu, Wei and Shaik, Sason and Hiberty, Philippe C.},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
Doi = {10.1021/ct100577v},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {121-130},
Shorttitle = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}},
Title = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}: {{A Valence Bond Study}}},
Volume = {7},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1021/ct100577v}}
@article{Toulouse_2008,
Author = {Toulouse, Julien and Umrigar, C. J.},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
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{Varandas_2008,
Author = {Varandas, A. J. C.},
Date-Added = {2018-09-27 15:34:23 +0200},
Date-Modified = {2018-09-27 15:34:23 +0200},
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{Tawada_2004,
Author = {Tawada, Yoshihiro and Tsuneda, Takao and Yanagisawa, Susumu and Yanai, Takeshi and Hirao, Kimihiko},
Date-Added = {2018-09-27 13:51:01 +0200},
Date-Modified = {2018-09-27 13:51:01 +0200},
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{Yanai_2004,
Author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C},
Date-Added = {2018-09-27 13:51:01 +0200},
Date-Modified = {2018-09-27 13:51:01 +0200},
Doi = {10.1016/j.cplett.2004.06.011},
Issn = {00092614},
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},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.06.011}}
@article{Blunt_2018,
Author = {N. S. Blunt},
Date-Added = {2018-09-27 13:40:32 +0200},
Date-Modified = {2018-09-27 13:40:32 +0200},
Doi = {10.1063/1.5037923},
Journal = {J. Chem. Phys.},
Pages = {221101},
Title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5037923}}
@article{Budzak_2017,
Author = {Budz{\'a}k, {\v S}. and Scalmani, G. and Jacquemin, D.},
Date-Added = {2018-09-27 13:09:25 +0200},
Date-Modified = {2018-11-06 16:19:47 +0100},
Doi = {10.1021/acs.jctc.7b00921},
Journal = {J. Chem. Theory Comput.},
Pages = {6237--6252},
Title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00921}}
@article{Galvez_2002,
Author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
Date-Added = {2018-09-26 23:17:16 +0200},
Date-Modified = {2018-09-26 23:17:16 +0200},
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}}
@book{SzaboBook,
Address = {New York},
Author = {A. Szabo and N. S. Ostlund},
Date-Added = {2018-09-26 21:13:51 +0200},
Date-Modified = {2018-09-26 21:13:51 +0200},
Keywords = {qmech},
Publisher = {McGraw-Hill},
Title = {Modern quantum chemistry},
Year = {1989}}
@article{Tozer_1999,
Author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-Andr\'es}, Luis},
Date-Added = {2018-09-26 19:00:37 +0200},
Date-Modified = {2018-11-30 10:29:40 +0100},
Doi = {10.1080/00268979909482888},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = oct,
Number = {7},
Pages = {859-868},
Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?},
Volume = {97},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482888}}
@article{Casida_1998,
Author = {Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.},
Date-Added = {2018-09-26 18:59:18 +0200},
Date-Modified = {2018-09-26 18:59:18 +0200},
Doi = {10.1063/1.475855},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {4439-4449},
Shorttitle = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory},
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},
Volume = {108},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.475855}}
@article{Casida_2000,
Author = {Casida, Mark E. and Salahub, Dennis R.},
Date-Added = {2018-09-26 18:59:18 +0200},
Date-Modified = {2018-09-26 18:59:18 +0200},
Doi = {10.1063/1.1319649},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {8918-8935},
Shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials},
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},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1319649}}
@article{Sobolewski_2003,
Author = {Sobolewski, Andrzej L. and Domcke, Wolfgang},
Date-Added = {2018-09-26 18:59:18 +0200},
Date-Modified = {2018-09-26 18:59:18 +0200},
Doi = {10.1016/S0301-0104(03)00388-4},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = oct,
Number = {1},
Pages = {73-83},
Title = {Ab Initio Study of the Excited-State Coupled Electron\textendash{}Proton-Transfer Process in the 2-Aminopyridine Dimer},
Volume = {294},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(03)00388-4}}
@article{Tozer_1998,
Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2018-09-26 18:59:18 +0200},
Date-Modified = {2018-09-26 18:59:18 +0200},
Doi = {10.1063/1.477711},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {10180-10189},
Shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues},
Title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities},
Volume = {109},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}}
@article{Smith_2016,
Author = {Smith, J. C. and {Pribram-Jones}, A. and Burke, K.},
Date-Added = {2018-09-26 15:59:04 +0200},
Date-Modified = {2018-09-26 15:59:04 +0200},
Doi = {10.1103/PhysRevB.93.245131},
File = {/Users/loos/Zotero/storage/QI89EFQI/Smith et al. - 2016 - Exact thermal density functional theory for a mode.pdf},
Issn = {2469-9950, 2469-9969},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {24},
Shorttitle = {Exact Thermal Density Functional Theory for a Model System},
Title = {Exact Thermal Density Functional Theory for a Model System: {{Correlation}} Components and Accuracy of the Zero-Temperature Exchange-Correlation Approximation},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.93.245131}}
@article{Alam_2016,
Author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.94.012511},
File = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = jul,
Number = {1},
Title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation},
Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}}
@article{Alam_2017,
Author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.4999825},
File = {/Users/loos/Zotero/storage/88W42T88/Alam et al. - 2017 - Combining extrapolation with ghost interaction cor.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {204105},
Title = {Combining Extrapolation with Ghost Interaction Correction in Range-Separated Ensemble Density Functional Theory for Excited States},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4999825}}
@article{Deur_2017,
Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
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},
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 = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1140/epjb/e2018-90124-7},
Eprint = {1803.00291},
Eprinttype = {arxiv},
File = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf},
Issn = {1434-6028, 1434-6036},
Journal = {Eur. Phys. J. B},
Keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons},
Language = {en},
Month = jul,
Number = {7},
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{Gould_,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
File = {/Users/loos/Zotero/storage/R2I9XXUN/Gould and Pittalis - Correlation energies of many-electron ensembles ar.pdf},
Language = {en},
Pages = {5},
Title = {Correlation Energies of Many-Electron Ensembles Are More than the Sum of Their Parts}}
@article{Gould_2013,
Author = {Gould, Tim and Dobson, John F.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
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 = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
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},
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 = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
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},
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 = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
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{Pastorczak_2013,
Author = {Pastorczak, Ewa and Gidopoulos, Nikitas I. and Pernal, Katarzyna},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.87.062501},
File = {/Users/loos/Zotero/storage/2VX2RRKC/Pastorczak et al. - 2013 - Calculation of electronic excited states of molecu.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Title = {Calculation of Electronic Excited States of Molecules Using the {{Helmholtz}} Free-Energy Minimum Principle},
Volume = {87},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.87.062501}}
@article{Pastorczak_2014,
Author = {Pastorczak, Ewa and Pernal, Katarzyna},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.4866998},
File = {/Users/loos/Zotero/storage/9ULW7BMS/Pastorczak and Pernal - 2014 - Ensemble density variational methods with self- an.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A514},
Title = {Ensemble Density Variational Methods with Self- and Ghost-Interaction-Corrected Functionals},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4866998}}
@article{Pittalis_2006,
Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.2338038},
File = {/Users/loos/Zotero/storage/P4WGHT2E/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084105},
Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}}
@article{Pittalis_2006a,
Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.2338038},
File = {/Users/loos/Zotero/storage/39BBXFZZ/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084105},
Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}}
@article{Senjean_2015,
Author = {Senjean, Bruno and Knecht, Stefan and Jensen, Hans J\o{}rgen Aa. and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.92.012518},
File = {/Users/loos/Zotero/storage/IC928IFM/Senjean et al. - 2015 - Linear interpolation method in ensemble Kohn-Sham .pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jul,
Number = {1},
Title = {Linear Interpolation Method in Ensemble {{Kohn}}-{{Sham}} and Range-Separated Density-Functional Approximations for Excited States},
Volume = {92},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.92.012518}}
@article{Senjean_2016,
Author = {Senjean, Bruno and Hedeg\aa{}rd, Erik D. and Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1080/00268976.2015.1119902},
File = {/Users/loos/Zotero/storage/B4S5PIVV/Senjean et al. - 2016 - Combining linear interpolation with extrapolation .pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = apr,
Number = {7-8},
Pages = {968-981},
Title = {Combining Linear Interpolation with Extrapolation Methods in Range-Separated Ensemble Density Functional Theory},
Volume = {114},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1119902}}
@article{Senjean_2018,
Author = {Senjean, Bruno and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.98.022513},
File = {/Users/loos/Zotero/storage/XHIRK2VF/Senjean and Fromager - 2018 - Unified formulation of fundamental and optical gap.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = aug,
Number = {2},
Title = {Unified Formulation of Fundamental and Optical Gap Problems in Density-Functional Theory for Ensembles},
Volume = {98},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022513}}
@article{Yang_2013a,
Author = {Yang, Weitao and {Mori-S\'anchez}, Paula and Cohen, Aron J.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.4817183},
File = {/Users/loos/Zotero/storage/FXN44KXZ/Yang et al. - 2013 - Extension of many-body theory and approximate dens.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {10},
Pages = {104114},
Title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4817183}}
@article{Yang_2014,
Author = {Yang, Zeng-hui and Trail, John R. and {Pribram-Jones}, Aurora and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.90.042501},
File = {/Users/loos/Zotero/storage/432NXITC/Yang et al. - 2014 - Exact and approximate Kohn-Sham potentials in ense.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = oct,
Number = {4},
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 = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevLett.119.033003},
File = {/Users/loos/Zotero/storage/6UU7W786/Yang et al. - 2017 - Direct Extraction of Excitation Energies from Ense.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jul,
Number = {3},
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}}
@article{Angeli_2001a,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2018-09-26 15:37:03 +0200},
Date-Modified = {2018-09-26 15:37:03 +0200},
Doi = {10.1016/S0009-2614(01)01303-3},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = dec,
Number = {3-4},
Pages = {297-305},
Shorttitle = {N-Electron Valence State Perturbation Theory},
Title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant},
Volume = {350},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}}
@article{Angeli_2001b,
Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
Date-Added = {2018-09-26 15:37:03 +0200},
Date-Modified = {2018-09-26 15:37:03 +0200},
Doi = {10.1063/1.1361246},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {23},
Pages = {10252-10264},
Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory},
Volume = {114},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}}
@article{Angeli_2002,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2018-09-26 15:37:03 +0200},
Date-Modified = {2018-09-26 15:37:03 +0200},
Doi = {10.1063/1.1515317},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {9138-9153},
Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory},
Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}}
@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 = {2018-09-26 14:35:37 +0200},
Date-Modified = {2018-09-26 14:35:37 +0200},
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}}
@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 = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:53:40 +0200},
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},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
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}}
@article{Gross_1988,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Doi = {10.1103/PhysRevA.37.2809},
File = {/Users/loos/Zotero/storage/H33LDJJ6/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_1988a,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
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{Kazaryan_2008,
Author = {Kazaryan, Andranik and Heuver, Jeroen and Filatov, Michael},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Doi = {10.1021/jp8033837},
File = {/Users/loos/Zotero/storage/Z4NLZBMD/Kazaryan et al. - 2008 - Excitation Energies from Spin-Restricted Ensemble-.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {50},
Pages = {12980-12988},
Shorttitle = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}},
Title = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}: {{A State}}-{{Average Approach}} {\textsuperscript{\textdagger}}},
Volume = {112},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1021/jp8033837}}
@article{Oliveira_1988,
Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
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{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 = {2018-09-26 14:24:04 +0200},
Date-Modified = {2018-11-29 13:53:35 +0100},
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 = {J. Mol. Struct. 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{Manathunga_2016,
Author = {Manathunga, Madushanka and Yang, Xuchun and Luk, Hoi Ling and Gozem, Samer and Frutos, Luis Manuel and Valentini, Alessio and Ferr\'e, Nicolas and Olivucci, Massimo},
Date-Added = {2018-09-26 14:18:42 +0200},
Date-Modified = {2018-11-27 13:36:58 +0100},
Doi = {10.1021/acs.jctc.5b00945},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = feb,
Number = {2},
Pages = {839-850},
Title = {Probing the {{Photodynamics}} of {{Rhodopsins}} with {{Reduced Retinal Chromophores}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00945}}
@article{Schapiro_2014,
Author = {Schapiro, Igor and Neese, Frank},
Date-Added = {2018-09-26 14:18:42 +0200},
Date-Modified = {2018-09-26 14:18:42 +0200},
Doi = {10.1016/j.comptc.2014.04.002},
Issn = {2210271X},
Journal = {Comput. Theor. Chem.},
Language = {en},
Month = jul,
Pages = {84-98},
Shorttitle = {{{SORCI}} for Photochemical and Thermal Reaction Paths},
Title = {{{SORCI}} for Photochemical and Thermal Reaction Paths: {{A}} Benchmark Study},
Volume = {1040-1041},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.comptc.2014.04.002}}
@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 = {2018-09-26 14:18:42 +0200},
Date-Modified = {2018-09-26 14:18:42 +0200},
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}}
@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 = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
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 = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
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 = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
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 = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
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{Huix-Rotllant_2010,
Author = {{Huix-Rotllant}, Miquel and Natarajan, Bhaarathi and Ipatov, Andrei and Muhavini Wawire, C. and Deutsch, Thierry and Casida, Mark E.},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1039/c0cp00273a},
Issn = {1463-9076, 1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {39},
Pages = {12811},
Title = {Assessment of Noncollinear Spin-Flip {{Tamm}}\textendash{{Dancoff}} Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane},
Volume = {12},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1039/c0cp00273a}}
@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.},
Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1021/jz301935x},
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{Krylov_2001,
Author = {Krylov, Anna I.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1016/S0009-2614(01)01316-1},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = dec,
Number = {5-6},
Pages = {522-530},
Shorttitle = {Spin-Flip Configuration Interaction},
Title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent},
Volume = {350},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}}
@article{Minezawa_2009,
Author = {Minezawa, Noriyuki and Gordon, Mark S.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1021/jp908032x},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = nov,
Number = {46},
Pages = {12749-12753},
Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
Volume = {113},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}}
@article{Minezawa_2009a,
Author = {Minezawa, Noriyuki and Gordon, Mark S.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1021/jp908032x},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = nov,
Number = {46},
Pages = {12749-12753},
Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
Volume = {113},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}}
@article{Shao_2003,
Author = {Shao, Yihan and {Head-Gordon}, Martin and Krylov, Anna I.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1063/1.1545679},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {4807-4818},
Shorttitle = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory},
Title = {The Spin\textendash{}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{Wang_2004,
Author = {Wang, Fan and Ziegler, Tom},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
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},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
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{Helbig_2011,
Author = {Helbig, N. and Fuks, J.I. and Tokatly, I.V. and Appel, H. and Gross, E.K.U. and Rubio, A.},
Date-Added = {2018-09-26 12:18:40 +0200},
Date-Modified = {2018-09-26 12:18:46 +0200},
Doi = {10.1016/j.chemphys.2011.06.010},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {1-10},
Shorttitle = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons},
Title = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons: {{Exact}} versus Adiabatic Approximations},
Volume = {391},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.06.010}}
@article{Angeli_2010,
Author = {Angeli, Celestino},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-11-29 13:42:25 +0100},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {2436-2447},
Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
@article{Catalan_2006,
Author = {Catal\'an, J. and {de Paz}, J. L. G.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
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.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1021/j100314a009},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = feb,
Number = {3},
Pages = {614-620},
Title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene},
Volume = {92},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1021/j100314a009}}
@article{Lappe_2000,
Author = {Lappe, Jason and Cave, Robert J.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1021/jp992518z},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = mar,
Number = {11},
Pages = {2294-2300},
Title = {On the {{Vertical}} and {{Adiabatic Excitation Energies}} of the 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -1,3-{{Butadiene}}},
Volume = {104},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1021/jp992518z}}
@article{Wanko_2005,
Author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1021/jp0463060},
Issn = {1520-6106, 1520-5207},
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{Delgado_2010,
Author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
Date-Added = {2018-09-26 11:31:14 +0200},
Date-Modified = {2018-09-26 11:31:14 +0200},
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{Palczewski_2006,
Author = {Palczewski, Krzysztof},
Date-Added = {2018-09-26 11:31:14 +0200},
Date-Modified = {2018-09-26 11:31:14 +0200},
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{Zimmerman_2011,
Author = {Zimmerman, Paul M. and Bell, Franziska and Casanova, David and {Head-Gordon}, Martin},
Date-Added = {2018-09-26 11:31:14 +0200},
Date-Modified = {2018-09-26 11:31:14 +0200},
Doi = {10.1021/ja208431r},
Issn = {0002-7863, 1520-5126},
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 = {2018-09-26 11:31:14 +0200},
Date-Modified = {2018-09-26 11:31:14 +0200},
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}}},
Volume = {46},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ar3001734}}
@article{Hirata_2000,
Author = {Hirata, So and Nooijen, Marcel and Bartlett, Rodney J.},
Date-Added = {2018-09-26 11:13:23 +0200},
Date-Modified = {2018-09-26 11:13:23 +0200},
Doi = {10.1016/S0009-2614(00)00772-7},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = aug,
Number = {3-4},
Pages = {255-262},
Title = {High-Order Determinantal Equation-of-Motion Coupled-Cluster Calculations for Electronic Excited States},
Volume = {326},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(00)00772-7}}
@article{Christiansen_1998,
Author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen},
Date-Added = {2018-09-25 23:05:07 +0200},
Date-Modified = {2018-09-25 23:05:07 +0200},
Doi = {10.1063/1.475801},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}}
@article{Hald_2002,
Author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik},
Date-Added = {2018-09-25 23:03:14 +0200},
Date-Modified = {2018-11-21 11:00:35 +0100},
Doi = {10.1063/1.1457431},
Journal = {J. Chem. Phys.},
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{Puzzarini_2014,
Author = {Puzzarini, Cristina and Penocchio, Emanuele and Biczysko, Malgorzata and Barone, Vincenzo},
Date-Added = {2018-09-25 22:38:15 +0200},
Date-Modified = {2018-09-25 22:38:15 +0200},
Doi = {10.1021/jp503672g},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = aug,
Number = {33},
Pages = {6648-6656},
Shorttitle = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}},
Title = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}: {{Theory Meets Experiment}}},
Volume = {118},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/jp503672g}}
@article{Shu_2017,
Author = {Shu, Yinan and Truhlar, Donald G.},
Date-Added = {2018-09-25 22:38:15 +0200},
Date-Modified = {2018-09-25 22:38:15 +0200},
Doi = {10.1021/jacs.7b06283},
Issn = {0002-7863, 1520-5126},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Month = oct,
Number = {39},
Pages = {13770-13778},
Title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?},
Volume = {139},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/jacs.7b06283}}
@article{Sundstrom_2014,
Author = {Sundstrom, Eric J. and {Head-Gordon}, Martin},
Date-Added = {2018-09-25 22:38:15 +0200},
Date-Modified = {2018-09-25 22:38:15 +0200},
Doi = {10.1063/1.4868120},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114103},
Title = {Non-Orthogonal Configuration Interaction for the Calculation of Multielectron Excited States},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4868120}}
@article{Ehara_2011,
Author = {Ehara, Masahiro and Oyagi, Fumito and Abe, Yoko and Fukuda, Ryoichi and Nakatsuji, Hiroshi},
Date-Added = {2018-09-25 22:04:14 +0200},
Date-Modified = {2018-09-25 22:04:14 +0200},
Doi = {10.1063/1.3617233},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {4},
Pages = {044316},
Title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster\textendash{}Configuration Interaction Method. {{I}}. {{HAX}}-Type Molecules},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3617233}}
@article{Fukuto_2005,
Author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
Date-Added = {2018-09-25 22:04:14 +0200},
Date-Modified = {2018-09-25 22:04:14 +0200},
Doi = {10.1146/annurev.pharmtox.45.120403.095959},
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{Luna_1995,
Author = {Luna, Alberto and Merch\'an, Manuela and Ross, Bj\"orn O.},
Date-Added = {2018-09-25 22:04:14 +0200},
Date-Modified = {2018-09-25 22:04:14 +0200},
Doi = {10.1016/0301-0104(95)00092-3},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jul,
Number = {3},
Pages = {437-445},
Title = {A Theoretical Analysis of the Lowest Excited States in {{HNO}}/{{NOH}} and {{HPO}}/{{POH}}},
Volume = {196},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(95)00092-3}}
@article{Miranda_2005,
Author = {Miranda, Katrina M.},
Date-Added = {2018-09-25 22:04:14 +0200},
Date-Modified = {2018-09-25 22:04:14 +0200},
Doi = {10.1016/j.ccr.2004.08.010},
Issn = {00108545},
Journal = {Coord. Chem. Rev.},
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Date-Modified = {2018-05-10 18:31:09 +0000},
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Title = {Direct Optimization of Nodal Hypersurfaces in Approximate Wave Functions},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Journal = {J. Chem. Phys.},
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Pages = {7795-7804},
Shorttitle = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}},
Title = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}: {{Application}} to Silane and Methane},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1342765}}
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Pages = {094107},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Journal = {J. Chem. Phys.},
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Pages = {5836-5844},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Date-Added = {2018-05-10 18:31:08 +0000},
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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}}
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Date-Added = {2018-05-10 18:31:08 +0000},
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Pages = {196803},
Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
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Volume = {89},
Year = {2002},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Journal = {J. Chem. Phys.},
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Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
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