loos/srDFT_Ex
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
3d3cc92cce
srDFT_Ex/Manuscript/Ex-srDFT.bib

6395 lines
244 KiB
BibTeX
Raw Normal View History

Initial commit by T2
2018-11-30 23:43:13 +01:00
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2018-10-02 12:32:44 +0200
%% Saved with string encoding Unicode (UTF-8)
@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 = {2018-10-02 12:26:15 +0200},
Doi = {10.1021/ja00161a013},
Issn = {0002-7863},
Journal = {Journal of the American Chemical Society},
Language = {en},
Month = feb,
Number = {5},
Pages = {1737-1744},
Shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions},
Title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections},
Volume = {112},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1021/ja00161a013}}
@article{Bernardi_1996,
Author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.},
Date-Added = {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 = {2018-10-02 12:26:15 +0200},
Doi = {10.1021/jo070452v},
Issn = {0022-3263, 1520-6904},
Journal = {The Journal of Organic Chemistry},
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 = {2018-10-02 12:26:15 +0200},
Doi = {10.1021/ja01050a019},
Issn = {0002-7863},
Journal = {Journal of the American Chemical Society},
Language = {en},
Month = oct,
Number = {22},
Pages = {6042-6049},
Title = {Symmetry Control and Photoinduced Reactions},
Volume = {91},
Year = {1969},
Bdsk-Url-1 = {https://doi.org/10.1021/ja01050a019}}
@article{Sokolov_2016a,
Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic},
Date-Added = {2018-10-01 10:26:51 +0200},
Date-Modified = {2018-10-01 10:26:51 +0200},
Doi = {10.1063/1.4941606},
Issn = {0021-9606, 1089-7690},
Journal = {The Journal of Chemical Physics},
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 = {2018-10-01 10:26:51 +0200},
Doi = {10.1016/j.cpc.2014.01.019},
Issn = {00104655},
Journal = {Computer Physics Communications},
Language = {en},
Month = jun,
Number = {6},
Pages = {1501-1514},
Shorttitle = {{{CheMPS2}}},
Title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
Volume = {185},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}}
@article{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 = {2018-09-27 15:34:23 +0200},
Doi = {10.1007/s00214-013-1425-x},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = feb,
Number = {2},
Title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
Volume = {133},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}}
@article{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 = {2018-09-27 13:09:36 +0200},
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}}
@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-ANDRES}, Luis},
Date-Added = {2018-09-26 19:00:37 +0200},
Date-Modified = {2018-09-26 19:00:37 +0200},
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_2015a,
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/22B3VYTT/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{Sagredo_2018,
Abstract = {The recent use of a new ensemble in density functional theory (DFT) to yield direct corrections to the Kohn-Sham transitions yields the elusive double excitations that are missed by time-dependent DFT with the standard adiabatic approximation. But accuracies are lower than for single excitations, and formal arguments suggest that direct corrections at the exchange level should not be sufficient. We show that in principle, EDFT with direct corrections can yield accurate doubles and explain the error in naive formal arguments about TDDFT. Exact calculations and analytic results on a simple model, the Hubbard dimer, illustrate the results, showing that the answer to the title question is typically yes.},
Archiveprefix = {arXiv},
Author = {Sagredo, Francisca and Burke, Kieron},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Eprint = {1806.03392},
Eprinttype = {arxiv},
File = {/Users/loos/Zotero/storage/B6QDCHNZ/Sagredo and Burke - 2018 - Can ensemble density functional theory yield accur.pdf},
Journal = {arXiv:1806.03392 [physics]},
Keywords = {Physics - Chemical Physics},
Language = {en},
Month = jun,
Primaryclass = {physics},
Title = {Can Ensemble Density Functional Theory Yield Accurate Double Excitations?},
Year = {2018}}
@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 = {2018-09-26 14:24:04 +0200},
Doi = {10.1016/S0166-1280(00)00442-5},
File = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf},
Issn = {01661280},
Journal = {Journal of Molecular Structure: THEOCHEM},
Language = {en},
Month = oct,
Number = {1-3},
Pages = {159-167},
Title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule},
Volume = {531},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}}
@article{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 = {2018-09-26 14:18:42 +0200},
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 = {2018-09-26 12:14:22 +0200},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {NA-NA},
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 = {2018-09-25 23:03:14 +0200},
Doi = {10.1063/1.1457431},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {14},
Pages = {5963-5970},
Title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections},
Volume = {116},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}}
@article{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.},
Language = {en},
Month = feb,
Number = {3-4},
Pages = {433-455},
Title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology},
Volume = {249},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1016/j.ccr.2004.08.010}}
@article{Williams_1975,
Author = {Williams, G.R.},
Date-Added = {2018-09-25 22:04:14 +0200},
Date-Modified = {2018-09-25 22:04:14 +0200},
Doi = {10.1016/0009-2614(75)80039-X},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {3},
Pages = {495-497},
Title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method},
Volume = {30},
Year = {1975},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(75)80039-X}}
@article{Angeli_2009,
Author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.},
Date-Added = {2018-09-25 21:42:10 +0200},
Date-Modified = {2018-09-25 21:42:15 +0200},
Journal = {Theor. Chem. Acc.},
Pages = {287--298},
Title = {A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine},
Volume = {123},
Year = {2009}}
@article{Sil08,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2018-09-25 21:37:00 +0200},
Date-Modified = {2018-09-25 21:37:00 +0200},
Journal = {J. Chem. Phys.},
Pages = {104103},
Title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
Volume = 129,
Year = 2008}
@article{Silva-Junior_2010,
Author = {Silva-Junior, M. R. and Thiel, W.},
Date-Added = {2018-09-25 21:37:00 +0200},
Date-Modified = {2018-09-25 21:53:06 +0200},
Journal = {J. Chem. Theory Comput.},
Pages = {1546--1564},
Title = {Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2},
Volume = {6},
Year = 2010}
@article{Silva-Junior_2010b,
Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.},
Date-Added = {2018-09-25 21:37:00 +0200},
Date-Modified = {2018-09-25 21:37:15 +0200},
Journal = {Mol. Phys.},
Pages = {453--465},
Title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: CC3, CCSDR(3) and CC2},
Volume = 108,
Year = 2010}
@article{Silva-Junior_2010c,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2018-09-25 21:37:00 +0200},
Date-Modified = {2018-09-25 21:37:11 +0200},
Journal = {J. Chem. Phys.},
Pages = {174318},
Title = {Benchmarks of Electronically Excited States: Basis Set Effecs Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results},
Volume = 133,
Year = 2010}
@article{Strodel_2002,
Author = {Strodel, Paul and Tavan, Paul},
Date-Added = {2018-09-25 16:40:03 +0200},
Date-Modified = {2018-09-25 16:40:03 +0200},
Doi = {10.1063/1.1497678},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {10},
Pages = {4677-4683},
Title = {A Revised {{MRCI}}-Algorithm Coupled to an Effective Valence-Shell {{Hamiltonian}}. {{II}}. {{Application}} to the Valence Excitations of Butadiene},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1497678}}
@article{Ernsting_1978,
Author = {Ernsting, Nikolaus P. and Pfab, Josef and Romelt, Joachim},
Date-Added = {2018-09-25 14:00:43 +0200},
Date-Modified = {2018-09-25 14:00:53 +0200},
Doi = {10.1039/F29787402286},
Issue = {0},
Journal = {J. Chem. Soc.{,} Faraday Trans. 2},
Pages = {2286--2294},
Publisher = {The Royal Society of Chemistry},
Title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region},
Url = {http://dx.doi.org/10.1039/F29787402286},
Volume = {74},
Year = {1978},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787402286}}
@article{Gordon_1979,
Author = {Robert D. Gordon and Paula Luck},
Date-Added = {2018-09-25 14:00:02 +0200},
Date-Modified = {2018-09-25 14:00:15 +0200},
Doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {3},
Pages = {480--483},
Title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO},
Url = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
Volume = {65},
Year = {1979},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}}
@article{Tarte_1954,
Author = {Tarte, P.},
Date-Added = {2018-09-25 13:59:02 +0200},
Date-Modified = {2018-09-25 13:59:10 +0200},
Journal = {Bull. Soc. Chim. Belg.},
Pages = {525--541},
Title = {Recherches Spectroscopiques sur les Compos\'es Nitros\'es},
Volume = 63,
Year = 1954}
@article{Angeli_2008,
Author = {C. Angeli},
Date-Added = {2018-09-25 13:54:27 +0200},
Date-Modified = {2018-09-25 13:54:38 +0200},
Journal = {J. Comput. Chem.},
Pages = {1319--1333},
Title = {On the Nature of the π → π∗ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008}}
@article{Feller_2014,
Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson},
Date-Added = {2018-09-25 13:54:06 +0200},
Date-Modified = {2018-09-25 13:54:12 +0200},
Doi = {10.1063/1.4894482},
Eprint = {http://dx.doi.org/10.1063/1.4894482},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104302},
Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
Url = {http://dx.doi.org/10.1063/1.4894482},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}}
@article{Arenas_2006,
Author = {Arenas, Juan F. and Otero, Juan C. and Pel{\'a}ez, Daniel and Soto, Juan},
Date-Added = {2018-09-25 13:51:16 +0200},
Date-Modified = {2018-09-25 13:51:25 +0200},
Doi = {10.1021/jo051897r},
Eprint = {http://dx.doi.org/10.1021/jo051897r},
Journal = {J. Org. Chem.},
Number = {3},
Pages = {983--991},
Title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States},
Url = {http://dx.doi.org/10.1021/jo051897r},
Volume = {71},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}}
@article{Dolgov_2004,
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
Date-Added = {2018-09-25 13:50:47 +0200},
Date-Modified = {2018-09-25 13:51:06 +0200},
Doi = {10.1002/qua.10745},
Issn = {1097-461X},
Journal = {Int. J. Quantum Chem.},
Keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC},
Number = {6},
Pages = {589--597},
Publisher = {Wiley Subscription Services, Inc., A Wiley Company},
Title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States},
Url = {http://dx.doi.org/10.1002/qua.10745},
Volume = {96},
Year = {2004},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}}
@article{Dolgov_2004b,
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.},
Date-Added = {2018-09-25 13:50:47 +0200},
Date-Modified = {2018-09-25 13:51:03 +0200},
Doi = {10.1002/qua.10683},
Issn = {1097-461X},
Journal = {Int. J. Quantum Chem.},
Number = {3},
Pages = {193--201},
Title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface},
Url = {http://dx.doi.org/10.1002/qua.10683},
Volume = {96},
Year = {2004},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}}
@article{Dolgov_2004c,
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
Date-Added = {2018-09-25 13:50:47 +0200},
Date-Modified = {2018-09-25 13:50:59 +0200},
Doi = {10.1002/qua.20186},
Issn = {1097-461X},
Journal = {Int. J. Quantum Chem.},
Keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF},
Number = {4},
Pages = {509--518},
Publisher = {John Wiley & Sons, Inc.},
Title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods},
Url = {http://dx.doi.org/10.1002/qua.20186},
Volume = {100},
Year = {2004},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}}
@article{Lacombe_2000,
Author = {S. Lacombe and M. Loudet and A. Dargelos and J.M. Camou},
Date-Added = {2018-09-25 13:50:14 +0200},
Date-Modified = {2018-09-25 13:50:37 +0200},
Doi = {https://doi.org/10.1016/S0301-0104(00)00177-4},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Number = {1},
Pages = {1--12},
Title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods},
Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774},
Volume = {258},
Year = {2000},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774},
Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00177-4}}
@article{Aquilante_2003,
Author = {Aquilante, Francesco and Barone, Vincenzo and Roos, Bj\"orn O.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.1625363},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {12323-12334},
Title = {A Theoretical Investigation of Valence and {{Rydberg}} Electronic States of Acrolein},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1625363}}
@article{Barca_2018a,
Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1021/acs.jctc.7b00994},
File = {/Users/loos/Zotero/storage/TZI6VUVB/Barca et al. - 2018 - Simple Models for Difficult Electronic Excitations.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = mar,
Number = {3},
Pages = {1501-1509},
Title = {Simple {{Models}} for {{Difficult Electronic Excitations}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00994}}
@article{Barca_2018b,
Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1021/acs.jctc.7b00963},
File = {/Users/loos/Zotero/storage/YB83ST3I/Barca et al. - 2018 - Excitation Number Characterizing Multiply Excited.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {9-13},
Shorttitle = {Excitation {{Number}}},
Title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}
@article{Boggio-Pasqua_2004,
Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.1690756},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {17},
Pages = {7849-7860},
Title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1690756}}
@article{Bomble_2004,
Author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.1780159},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {11},
Pages = {5236-5240},
Title = {On the Vertical Excitation Energy of Cyclopentadiene},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}}
@article{Buenker_1968,
Author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1007/BF00528266},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Number = {3},
Pages = {183-199},
Title = {{{CI}} Method for the Study of General Molecular Potentials},
Volume = {12},
Year = {1968},
Bdsk-Url-1 = {https://doi.org/10.1007/BF00528266}}
@article{Cave_2004a,
Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/j.cplett.2004.03.051},
File = {/Users/loos/Zotero/storage/6L9X6HT4/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {1-3},
Pages = {39-42},
Title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
Volume = {389},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}
@article{Daday_2012,
Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1021/ct300486d},
File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4441-4451},
Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
@article{Dallos_2004,
Author = {Dallos, Michal and Lischka, Hans},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1007/s00214-003-0557-9},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Month = apr,
Number = {1},
Pages = {16-26},
Title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited},
Volume = {112},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}}
@article{Dreuw_2003,
Author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.1590951},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {6},
Pages = {2943-2946},
Title = {Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1590951}}
@article{Durig_1984,
Author = {Durig, J.R. and Whang, C.M. and Attia, G.M. and Li, Y.S.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/0022-2852(84)90182-6},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = dec,
Number = {2},
Pages = {240-248},
Title = {Microwave Spectra, Structure, and Barrier to Internal Rotation of {{CH3SnH2D}}, {{CH3SnHD2}} and {{CH3SnD3}}},
Volume = {108},
Year = {1984},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90182-6}}
@article{Dykstra_1977a,
Author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.435214},
Issn = {00219606},
Journal = {J. Chem. Phys.},
Language = {en},
Number = {6},
Pages = {2422},
Title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal},
Volume = {67},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1063/1.435214}}
@article{Elliott_2011,
Author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/j.chemphys.2011.03.020},
File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {110-119},
Title = {Perspectives on Double-Excitations in {{TDDFT}}},
Volume = {391},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.020}}
@article{Feng_2003,
Author = {Feng, Liang and van der Hart, Hugo W},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1088/0953-4075/36/1/101},
File = {/Users/loos/Zotero/storage/LKYCYUI2/Feng and Hart - 2003 - Two-photon double ionization of He.pdf},
Issn = {0953-4075},
Journal = {J. Phys. B},
Language = {en},
Month = jan,
Number = {1},
Pages = {L1-L7},
Title = {Two-Photon Double Ionization of {{He}}},
Volume = {36},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/36/1/101}}
@article{Flscher_1994,
Author = {Fulscher, M. P. and Roos, B. O.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:49:36 +0200},
Doi = {10.1007/BF01113393},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = jan,
Number = {4-5},
Pages = {403-413},
Shorttitle = {The Excited States of Pyrazine},
Title = {The Excited States of Pyrazine: {{A}} Basis Set Study},
Volume = {87},
Year = {1994},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01113393}}
@article{Fridh_1972,
Author = {Fridh, C. and \AA{}sbrink, L. and Jonsson, B.\"o. and Lindholm, E.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/0020-7381(72)80032-9},
Issn = {00207381},
Journal = {Int. J. Mass Spect. Ion Phys.},
Language = {en},
Month = oct,
Number = {5},
Pages = {485-497},
Title = {Rydberg Series in Small Molecules},
Volume = {9},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1016/0020-7381(72)80032-9}}
@article{Fulscher_1992,
Author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1021/j100202a026},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = nov,
Number = {23},
Pages = {9204-9212},
Shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
Title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
Volume = {96},
Year = {1992},
Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}}
@article{Gatti_2007,
Author = {Gatti, Matteo and Olevano, Valerio and Reining, Lucia and Tokatly, Ilya V.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1103/PhysRevLett.99.057401},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = aug,
Number = {5},
Shorttitle = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}},
Title = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}: {{A Shortcut}} to {{Spectroscopy}}},
Volume = {99},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.99.057401}}
@article{Ha_1972,
Author = {Ha, Tae-Kyu},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/0022-2860(72)85029-4},
Issn = {00222860},
Journal = {J. Mol. Struct.},
Language = {en},
Month = may,
Number = {2},
Pages = {171-178},
Title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal},
Volume = {12},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(72)85029-4}}
@article{Hashimoto_1996a,
Author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.471286},
File = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {16},
Pages = {6244-6258},
Shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
Title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}}
@article{Hay_1974,
Author = {Hay, P. Jeffrey and Shavitt, Isaiah},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.1681456},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {7},
Pages = {2865-2877},
Title = {{\emph{Ab Initio}} Configuration Interaction Studies of the $\pi$-Electron States of Benzene},
Volume = {60},
Year = {1974},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1681456}}
@article{Hirao_1983,
Author = {Hirao, K.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.445594},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {10},
Pages = {5000-5010},
Title = {Direct Cluster Expansion Method. {{Application}} to Glyoxal},
Volume = {79},
Year = {1983},
Bdsk-Url-1 = {https://doi.org/10.1063/1.445594}}
@article{Hollauer_1991,
Author = {Hollauer, Eduardo and Nascimento, Marco Antonio Chaer},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/0009-2614(91)90381-I},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jul,
Number = {5},
Pages = {463-466},
Title = {A {{CASSCF}} Description of the N$\pi$* Singlet and Triplet Electronic Excited States of the Trans-Glyoxal Molecule},
Volume = {181},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(91)90381-I}}
@article{Hsu_2001,
Author = {Hsu, Chao-Ping and Hirata, So and {Head-Gordon}, Martin},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1021/jp0024367},
File = {/Users/loos/Zotero/storage/I6XQ5V25/Hsu et al. - 2001 - Excitation Energies from Time-Dependent Density Fu.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = jan,
Number = {2},
Pages = {451-458},
Shorttitle = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}},
Title = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}: {{Butadiene}} to {{Decapentaene}}},
Volume = {105},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0024367}}
@article{Innes_1988,
Author = {Innes, K.K. and Ross, I.G. and Moomaw, William R.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/0022-2852(88)90343-8},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = dec,
Number = {2},
Pages = {492-544},
Shorttitle = {Electronic States of Azabenzenes and Azanaphthalenes},
Title = {Electronic States of Azabenzenes and Azanaphthalenes: {{A}} Revised and Extended Critical Review},
Volume = {132},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(88)90343-8}}
@article{Luo_1994,
Author = {Luo, Yi and Aagren, Hans and Stafstroem, Sven},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1021/j100083a007},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = aug,
Number = {32},
Pages = {7782-7789},
Title = {One- and {{Two}}-{{Photon Absorption Spectra}} of {{Short Conjugated Polyenes}}},
Volume = {98},
Year = {1994},
Bdsk-Url-1 = {https://doi.org/10.1021/j100083a007}}
@article{Mazur_2009,
Author = {Mazur, Grzegorz and W\l{}odarczyk, Rados\l{}aw},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1002/jcc.21102},
File = {/Users/loos/Zotero/storage/6CVASLJL/Mazur and W{\l}odarczyk - 2009 - Application of the dressed time-dependent density .pdf},
Issn = {01928651, 1096987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = apr,
Number = {5},
Pages = {811-817},
Title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes},
Volume = {30},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21102}}
@article{Mazur_2011,
Author = {Mazur, Grzegorz and Makowski, Marcin and W\l{}odarczyk, Rados\l{}aw and Aoki, Yuriko},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1002/qua.22876},
File = {/Users/loos/Zotero/storage/AY9ELBET/Mazur et al. - 2011 - Dressed TDDFT study of low-lying electronic excite.pdf},
Issn = {00207608},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Month = mar,
Number = {4},
Pages = {819-825},
Title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes},
Volume = {111},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22876}}
@article{McDiarmid_1985,
Author = {McDiarmid, R. and Sablji\'c, A. and Doering, J. P.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.449304},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {5},
Pages = {2147-2152},
Title = {Valence Transitions in 1,3-cyclopentadiene, 1,3-cyclohexadiene, and 1,3-cycloheptadiene},
Volume = {83},
Year = {1985},
Bdsk-Url-1 = {https://doi.org/10.1063/1.449304}}
@article{McDiarmid_1988,
Author = {McDiarmid, Ruth and Sheybani, Abdol-Hakim},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.455177},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {3},
Pages = {1255-1261},
Title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene},
Volume = {89},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1063/1.455177}}
@article{Merchan_1995,
Author = {Merch\'an, Manuela and Roos, Bj\"orn O.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1007/BF01125948},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = oct,
Number = {4},
Pages = {227-239},
Title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde},
Volume = {92},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01125948}}
@article{Nooijen_1999,
Author = {Nooijen, Marcel},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/S1386-1425(98)00261-3},
Issn = {13861425},
Journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
Language = {en},
Month = mar,
Number = {3},
Pages = {539-559},
Title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes},
Volume = {55},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1016/S1386-1425(98)00261-3}}
@article{Nooijen_2000,
Author = {Nooijen, Marcel},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1021/jp993983z},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = may,
Number = {19},
Pages = {4553-4561},
Shorttitle = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}},
Title = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}: {{An Extended}}-{{STEOM}}-{{CCSD Study}}},
Volume = {104},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1021/jp993983z}}
@article{Ostojic_2001,
Author = {Ostoji\'c, Bojana and Domcke, Wolfgang},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/S0301-0104(01)00373-1},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jul,
Number = {1-3},
Pages = {1-10},
Title = {Ab Initio Investigation of the Potential Energy Surfaces Involved in the Photophysics of S-Trans-1,3-Butadiene},
Volume = {269},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(01)00373-1}}
@article{Palmer_1991,
Author = {Palmer, Michael H. and Walker, Isobel C.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/0301-0104(91)87143-J},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1-2},
Pages = {187-200},
Title = {The Electronic States of the Azines. {{V}}. {{Pyridazine}}, Studied by {{VUV}} Absorption, near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations},
Volume = {157},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(91)87143-J}}
@article{Palmer_1997,
Author = {Palmer, Michael H. and McNab, Hamish and Reed, David and Pollacchi, Anne and Walker, Isobel C. and Guest, Martyn F. and Siggel, Michele R.F.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/S0301-0104(96)00330-8},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jan,
Number = {2-3},
Pages = {191-211},
Title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by {{VUV}} Absorption, near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies},
Volume = {214},
Year = {1997},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(96)00330-8}}
@article{Paterson_2006,
Author = {Paterson, Martin J. and Christiansen, Ove and Paw\l{}owski, Filip and J\o{}rgensen, Poul and H\"attig, Christof and Helgaker, Trygve and Sa\l{}ek, Pawe\l},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.2163874},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {5},
Pages = {054322},
Title = {Benchmarking Two-Photon Absorption with {{CC3}} Quadratic Response Theory, and Comparison with Density-Functional Response Theory},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2163874}}
@article{Rubio_1999,
Author = {Rubio, Mercedes and Roos, Bjorn O.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1080/00268979909482997},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = feb,
Number = {4},
Pages = {603-615},
Title = {A Theoretical Study of the Electronic Spectrum of S-Tetrazine},
Volume = {96},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482997}}
@article{Starcke_2006,
Author = {Starcke, Jan Hendrik and Wormit, Michael and Schirmer, Jochen and Dreuw, Andreas},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1016/j.chemphys.2006.07.020},
File = {/Users/loos/Zotero/storage/63GHMKVQ/Starcke et al. - 2006 - How much double excitation character do the lowest.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = oct,
Number = {1-3},
Pages = {39-49},
Title = {How Much Double Excitation Character Do the Lowest Excited States of Linear Polyenes Have?},
Volume = {329},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2006.07.020}}
@article{Tozer_2003,
Author = {Tozer, David J.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.1633756},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {12697-12699},
Title = {Relationship between Long-Range Charge-Transfer Excitation Energy Error and Integer Discontinuity in {{Kohn}}\textendash{{Sham}} Theory},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1633756}}
@article{Watts_1996,
Author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.471988},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {16},
Pages = {6979-6988},
Title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene},
Volume = {105},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471988}}
@article{Livak_1971,
Author = {Livak, D.T. and Innes, K.K.},
Date-Added = {2018-09-25 13:45:00 +0200},
Date-Modified = {2018-09-25 13:45:00 +0200},
Doi = {10.1016/0022-2852(71)90282-7},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = jul,
Number = {1},
Pages = {115-122},
Title = {A Triplet-Singlet Transition of s-Tetrazine},
Volume = {39},
Year = {1971},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(71)90282-7}}
@article{Mason_1959,
Author = {Mason, S. F.},
Date-Added = {2018-09-25 13:45:00 +0200},
Date-Modified = {2018-09-25 13:45:00 +0200},
Doi = {10.1039/JR9590001263},
Issn = {0368-1769},
Journal = {J. Chem. Soc.},
Language = {en},
Number = {0},
Pages = {1263-1268},
Title = {248. {{The}} Electronic Spectra of {{N}}-Heteroaromatic Systems. {{Part IV}}. {{The}} Vibrational Structure of the N$\rightarrow\pi$ Band of Sym-Tetrazine},
Volume = {0},
Year = {1959},
Bdsk-Url-1 = {https://doi.org/10.1039/JR9590001263}}
@article{Matos_1987,
Author = {Matos, J. Mauricio O. and Roos, Bj\"orn O. and Malmqvist, Per-\AA{}ke},
Date-Added = {2018-09-25 13:45:00 +0200},
Date-Modified = {2018-09-25 13:45:00 +0200},
Doi = {10.1063/1.452235},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {3},
Pages = {1458-1466},
Title = {A {{CASSCF}}-{{CCI}} Study of the Valence and Lower Excited States of the Benzene Molecule},
Volume = {86},
Year = {1987},
Bdsk-Url-1 = {https://doi.org/10.1063/1.452235}}
@article{Pincellt_1971,
Author = {Pincellt, U. and Cadioli, B. and David, D.J.},
Date-Added = {2018-09-25 13:45:00 +0200},
Date-Modified = {2018-09-25 13:45:00 +0200},
Doi = {10.1016/0022-2860(71)85017-2},
Issn = {00222860},
Journal = {J. Mol. Struct.},
Language = {en},
Month = jul,
Number = {1-2},
Pages = {173-176},
Title = {A Theoretical Study of the Electronic Structure and Conformation of Glyoxal},
Volume = {9},
Year = {1971},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(71)85017-2}}
@article{Weber_1999,
Author = {Weber, Peter and Reimers, Jeffrey R.},
Date-Added = {2018-09-25 13:45:00 +0200},
Date-Modified = {2018-09-25 13:45:00 +0200},
Doi = {10.1021/jp991403s},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {48},
Pages = {9821-9829},
Title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}},
Volume = {103},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1021/jp991403s}}
@article{Dykstra_1977,
Author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.435214},
Issn = {00219606},
Journal = {J. Chem. Phys.},
Language = {en},
Number = {6},
Pages = {2422},
Title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal},
Volume = {67},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1063/1.435214}}
@article{Garziano_2016,
Author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1103/PhysRevLett.117.043601},
File = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jul,
Number = {4},
Title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}},
Volume = {117},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}}
@article{Handy_1999,
Author = {Handy, Nicholas C. and Tozer, David J.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P},
Issn = {0192-8651, 1096-987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = jan,
Number = {1},
Pages = {106-113},
Title = {Excitation Energies of Benzene from {{Kohn}}-{{Sham}} Theory},
Volume = {20},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1%3C106::AID-JCC11%3E3.0.CO;2-P}}
@article{Hashimoto_1996,
Author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.471286},
File = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {16},
Pages = {6244-6258},
Shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
Title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}}
@article{Kitao_1987,
Author = {Kitao, O. and Nakatsuji, H.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.453297},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {2},
Pages = {1169-1182},
Title = {Cluster Expansion of the Wave Function. {{Valence}} and {{Rydberg}} Excitations and Ionizations of Benzene},
Volume = {87},
Year = {1987},
Bdsk-Url-1 = {https://doi.org/10.1063/1.453297}}
@article{Kitao_1988,
Author = {Kitao, O. and Nakatsuji, H.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1016/0009-2614(88)87060-X},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {6},
Pages = {528-534},
Shorttitle = {Cluster Expansion of the Wavefunction},
Title = {Cluster Expansion of the Wavefunction: {{Valence}} and {{Rydberg}} Excitations of Trans- and Cis-Butadiene},
Volume = {143},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(88)87060-X}}
@article{Koch_1990,
Author = {Koch, Henrik and Jensen, Hans Jo/rgen Aa. and Jo/rgensen, Poul and Helgaker, Trygve},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.458815},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {5},
Pages = {3345-3350},
Title = {Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function ({{CCSDLR}}). {{Applications}} to {{Be}}, {{CH}} {\textsuperscript{+}} , {{CO}}, and {{H}} {\textsubscript{2}} {{O}}},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1063/1.458815}}
@article{Levine_2006a,
Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'Inez, Todd J.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1080/00268970500417762},
Journal = {Mol. Phys.},
Month = mar,
Pages = {1039-1051},
Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}}
@article{Lorentzon_1995,
Author = {Lorentzon, Johan and Malmqvist, Per-Ake and Fiilscher, Markus},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:48:38 +0200},
File = {/Users/loos/Zotero/storage/ZAU7G856/Lorentzon et al. - A CASPT2 study of the valence and lowest Rydberg e.pdf},
Journal = {Theor. Chim. Acta},
Language = {en},
Pages = {91--108},
Title = {A {{CASPT2}} Study of the Valence and Lowest {{Rydberg}} Electronic States of Benzene and Phenol},
Volume = {91},
Year = {1995}}
@article{Mosher_1973,
Author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.1680030},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {12},
Pages = {6502-6511},
Title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact},
Volume = {59},
Year = {1973},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}}
@article{Nakayama_1998,
Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Number = {2},
Pages = {157-175},
Shorttitle = {Theoretical Study of The ?},
Title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character},
Volume = {66},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}}
@article{Palmer_1989,
Author = {Palmer, Michael H. and Walker, Isobel C.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1016/0301-0104(89)80104-1},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = may,
Number = {1},
Pages = {113-121},
Title = {The Electronic States of Benzene and the Azines. {{I}}. {{The}} Parent Compound Benzene. {{Correlation}} of Vacuum {{UV}} and Electron Scattering Data with Ab Initio {{CI}} Studies},
Volume = {133},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(89)80104-1}}
@article{Peyerimhoff_1970,
Author = {Peyerimhoff, Sigrid D. and Buenker, Robert J.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1007/BF00527373},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chim. Acta},
Language = {en},
Number = {1},
Pages = {1-19},
Title = {Comparison of the Molecular Structure and Spectra of Benzene and Borazine},
Volume = {19},
Year = {1970},
Bdsk-Url-1 = {https://doi.org/10.1007/BF00527373}}
@article{Serrano-Andres_1993,
Author = {Serrano-Andr\'es, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.465071},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {4},
Pages = {3151-3162},
Shorttitle = {Towards an Accurate Molecular Orbital Theory for Excited States},
Title = {Towards an Accurate Molecular Orbital Theory for Excited States: {{Ethene}}, Butadiene, and Hexatriene},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.465071}}
@article{Shakeshaft_2007,
Author = {Shakeshaft, Robin},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1103/PhysRevA.76.063405},
File = {/Users/loos/Zotero/storage/42RREI7A/Shakeshaft - 2007 - Two-photon single and double ionization of helium.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = dec,
Number = {6},
Title = {Two-Photon Single and Double Ionization of Helium},
Volume = {76},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.76.063405}}
@article{Siebbeles_2010,
Author = {Siebbeles, Laurens D. A.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1038/nchem.720},
File = {/Users/loos/Zotero/storage/MEHX8KLF/Siebbeles - 2010 - Two electrons from one photon Organic solar cells.pdf},
Issn = {1755-4330, 1755-4349},
Journal = {Nat. Chem.},
Language = {en},
Month = aug,
Number = {8},
Pages = {608-609},
Shorttitle = {Two Electrons from One Photon},
Title = {Two Electrons from One Photon: {{Organic}} Solar Cells},
Volume = {2},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1038/nchem.720}}
@article{Szalay_1990,
Author = {Szalay, P. G. and Cs\'asz\'ar, A. G. and Fogarasi, G. and Karpfen, A. and Lischka, H.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.459189},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {2},
Pages = {1246-1256},
Title = {An {\emph{a}} {\emph{b}} {\emph{i}} {\emph{n}} {\emph{i}} {\emph{t}} {\emph{i}} {\emph{o}} Study of the Structure and Vibrational Spectra of Allyl and 1,4-pentadienyl Radicals},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1063/1.459189}}
@article{Takahashi_1986,
Author = {Takahashi, M. and Paldus, J.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1063/1.451241},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {3},
Pages = {1486-1501},
Shorttitle = {Time-dependent Coupled Cluster Approach},
Title = {Time-dependent Coupled Cluster Approach: {{Excitation}} Energy Calculation Using an Orthogonally Spin-adapted Formalism},
Volume = {85},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1063/1.451241}}
@article{Witek_2003,
Author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1002/jcc.10311},
Issn = {0192-8651, 1096-987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = sep,
Number = {12},
Pages = {1390-1400},
Title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
Volume = {24},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.10311}}
@article{Watson_2012,
Author = {Watson, Mark A. and Chan, Garnet Kin-Lic},
Date-Added = {2018-09-22 08:39:16 +0200},
Date-Modified = {2018-09-22 08:40:14 +0200},
Doi = {10.1021/ct300591z},
Journal = {J. Chem. Theory Comput.},
Number = {11},
Pages = {4013--4018},
Title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300591z}}
@article{Levine_2006,
Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'Inez, Todd J.},
Date-Added = {2018-09-18 21:34:32 +0200},
Date-Modified = {2018-09-18 21:34:32 +0200},
Doi = {10.1080/00268970500417762},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = mar,
Number = {5-7},
Pages = {1039-1051},
Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}}
@article{Onida_2002,
Author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel},
Date-Added = {2018-09-18 21:34:32 +0200},
Date-Modified = {2018-09-18 21:34:32 +0200},
Doi = {10.1103/RevModPhys.74.601},
Issn = {0034-6861, 1539-0756},
Journal = {Rev. Mod. Phys.},
Language = {en},
Month = jun,
Number = {2},
Pages = {601-659},
Shorttitle = {Electronic Excitations},
Title = {Electronic Excitations: Density-Functional versus Many-Body {{Green}}'s-Function Approaches},
Volume = {74},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.74.601}}
@article{Tapavicza_2008,
Author = {Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E.},
Date-Added = {2018-09-18 21:34:32 +0200},
Date-Modified = {2018-09-18 21:34:32 +0200},
Doi = {10.1063/1.2978380},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {124108},
Title = {Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2978380}}
@article{vanFaassen_2002,
Author = {{van Faassen}, M. and {de Boeij}, P. L. and {van Leeuwen}, R. and Berger, J. A. and Snijders, J. G.},
Date-Added = {2018-09-18 21:34:32 +0200},
Date-Modified = {2018-09-18 21:34:32 +0200},
Doi = {10.1103/PhysRevLett.88.186401},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = apr,
Number = {18},
Shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}},
Title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}},
Volume = {88},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}}
@article{Garniron_2018,
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
Date-Added = {2018-09-13 23:02:21 +0200},
Date-Modified = {2018-09-13 23:03:58 +0200},
Journal = {J. Chem. Phys.},
Pages = {064103},
Title = {Selected Configuration Interaction Dressed by Perturbation},
Volume = {149},
Year = {2018}}
@article{Kallay_2004,
Author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen},
Date-Added = {2018-09-13 22:59:08 +0200},
Date-Modified = {2018-09-13 22:59:22 +0200},
Doi = {http://dx.doi.org/10.1063/1.1805494},
Journal = {J. Chem. Phys.},
Number = {19},
Pages = {9257-9269},
Title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models},
Url = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1805494}}
@article{Cave_2004,
Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-22 08:40:58 +0200},
Doi = {10.1016/j.cplett.2004.03.051},
File = {/Users/loos/Zotero/storage/6L9X6HT4/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {1-3},
Pages = {39-42},
Title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
Volume = {389},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}
@article{Filatov_2015,
Author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-13 14:05:12 +0000},
Doi = {10.1063/1.4919773},
File = {/Users/loos/Zotero/storage/PC4HY8T5/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {184104},
Title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}
@article{Harbach_2014,
Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-13 14:05:12 +0000},
Doi = {10.1063/1.4892418},
File = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {6},
Pages = {064113},
Shorttitle = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules},
Title = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules: {{Efficient}} Implementation and Benchmarking},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4892418}}
@article{Huix-Rotllant_2011,
Author = {{Huix-Rotllant}, Miquel and Ipatov, Andrei and Rubio, Angel and Casida, Mark E.},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-22 08:41:18 +0200},
Doi = {10.1016/j.chemphys.2011.03.019},
File = {/Users/loos/Zotero/storage/A4JUV4M4/Huix-Rotllant et al. - 2011 - Assessment of dressed time-dependent density-funct.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {120-129},
Title = {Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores},
Volume = {391},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.019}}
@article{Lange_2018,
Author = {Lange, Malte F. and Berkelbach, Timothy C.},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-13 14:05:12 +0000},
Doi = {10.1021/acs.jctc.8b00455},
File = {/Users/loos/Zotero/storage/AKMRCRNU/Lange and Berkelbach - 2018 - On the Relation between Equation-of-Motion Coupled.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {4224-4236},
Title = {On the {{Relation}} between {{Equation}}-of-{{Motion Coupled}}-{{Cluster Theory}} and the {{{\emph{GW}}}} {{Approximation}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00455}}
@article{Maitra_2004,
Author = {Maitra, Neepa T. and Zhang, Fan and Cave, Robert J. and Burke, Kieron},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-22 08:40:46 +0200},
Doi = {10.1063/1.1651060},
File = {/Users/loos/Zotero/storage/KQFDU7KL/Maitra et al. - 2004 - Double excitations within time-dependent density f.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {13},
Pages = {5932-5937},
Title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1651060}}
@inbook{Maitra_2012,
Address = {Berlin, Heidelberg},
Author = {Maitra, Neepa T.},
Booktitle = {Fundamentals of Time-Dependent Density Functional Theory},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-26 14:11:32 +0200},
Doi = {10.1007/978-3-642-23518-4_8},
Editor = {Marques, Miguel A.L. and Maitra, Neepa T. and Nogueira, Fernando M.S. and Gross, E.K.U. and Rubio, Angel},
File = {/Users/loos/Zotero/storage/MAFNZHIQ/Maitra - 2012 - Memory History , Initial-State Dependence , and D.pdf},
Isbn = {978-3-642-23517-7 978-3-642-23518-4},
Pages = {167-184},
Publisher = {Springer Berlin Heidelberg},
Title = {Memory: History , Initial-State Dependence , and Double-Excitations},
Volume = {837},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1007/978-3-642-23518-4_8}}
@article{Romaniello_2009a,
Author = {Romaniello, P. and Sangalli, D. and Berger, J. A. and Sottile, F. and Molinari, L. G. and Reining, L. and Onida, G.},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-13 14:05:12 +0000},
Doi = {10.1063/1.3065669},
File = {/Users/loos/Zotero/storage/GY4NB6ZY/Romaniello et al. - 2009 - Double excitations in finite systems.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {4},
Pages = {044108},
Title = {Double Excitations in Finite Systems},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}}
@article{Saha_2006,
Author = {Saha, Biswajit and Ehara, Masahiro and Nakatsuji, Hiroshi},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-13 14:05:12 +0000},
Doi = {10.1063/1.2200344},
File = {/Users/loos/Zotero/storage/AAQ8UJE5/Saha et al. - 2006 - Singly and doubly excited states of butadiene, acr.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {1},
Pages = {014316},
Shorttitle = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal},
Title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: {{Geometries}} and Electronic Spectra},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2200344}}
@article{Sangalli_2011,
Author = {Sangalli, Davide and Romaniello, Pina and Onida, Giovanni and Marini, Andrea},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-13 14:05:12 +0000},
Doi = {10.1063/1.3518705},
File = {/Users/loos/Zotero/storage/9S3XW2FJ/Sangalli et al. - 2011 - Double excitations in correlated systems A many--b.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {3},
Pages = {034115},
Shorttitle = {Double Excitations in Correlated Systems},
Title = {Double Excitations in Correlated Systems: {{A}} Many\textendash{}Body Approach},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3518705}}
@article{Guareschi_2014,
Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia},
Date-Added = {2018-06-22 14:16:19 +0000},
Date-Modified = {2018-06-22 14:16:19 +0000},
Doi = {10.1021/ct500723s},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5528-5537},
Shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}},
Title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct500723s}}
@article{Guareschi_2016a,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Added = {2018-06-22 14:16:19 +0000},
Date-Modified = {2018-06-22 14:16:19 +0000},
Doi = {10.1021/acs.jctc.6b00044},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1674-1683},
Shorttitle = {Introducing {{QMC}}/{{MMpol}}},
Title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00044}}
@article{Zulfikri_2016,
Author = {Zulfikri, Habiburrahman and Amovilli, Claudio and Filippi, Claudia},
Date-Added = {2018-06-22 14:16:19 +0000},
Date-Modified = {2018-06-22 14:16:19 +0000},
Doi = {10.1021/acs.jctc.5b01077},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = mar,
Number = {3},
Pages = {1157-1168},
Title = {Multiple-{{Resonance Local Wave Functions}} for {{Accurate Excited States}} in {{Quantum Monte Carlo}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01077}}
@article{Blunt_2017,
Author = {Blunt, N. S. and Neuscamman, Eric},
Date-Added = {2018-05-22 18:38:36 +0000},
Date-Modified = {2018-05-22 18:38:36 +0000},
Doi = {10.1063/1.4998197},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {194101},
Shorttitle = {Charge-Transfer Excited States},
Title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}}
@article{Robinson_2017,
Author = {Robinson, Paul J. and Pineda Flores, Sergio D. and Neuscamman, Eric},
Date-Added = {2018-05-22 18:38:36 +0000},
Date-Modified = {2018-05-22 18:38:36 +0000},
Doi = {10.1063/1.5008743},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {16},
Pages = {164114},
Title = {Excitation Variance Matching with Limited Configuration Interaction Expansions in Variational {{Monte Carlo}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5008743}}
@article{Shea_2017,
Author = {Shea, Jacqueline A. R. and Neuscamman, Eric},
Date-Added = {2018-05-22 18:38:36 +0000},
Date-Modified = {2018-05-22 18:38:36 +0000},
Doi = {10.1021/acs.jctc.7b00923},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {6078-6088},
Title = {Size {{Consistent Excited States}} via {{Algorithmic Transformations}} between {{Variational Principles}}},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00923}}
@article{Zhao_2016,
Author = {Zhao, Luning and Neuscamman, Eric},
Date-Added = {2018-05-22 18:38:36 +0000},
Date-Modified = {2018-05-22 18:38:36 +0000},
Doi = {10.1021/acs.jctc.6b00480},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {3719-3726},
Title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00480}}
@article{Dash_2018,
Author = {M. Dash and S. Moroni and A. Scemama and C. Filippi},
Date-Added = {2018-05-22 16:42:43 +0000},
Date-Modified = {2018-05-22 16:45:33 +0000},
Journal = {arXiv:1804.09610},
Title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
Year = {2018}}
@article{Dierksen_2004,
Author = {Dierksen, M. and Grimme, S.},
Date-Added = {2018-05-21 12:25:04 +0000},
Date-Modified = {2018-05-21 12:25:12 +0000},
Journal = {J. Chem. Phys.},
Pages = {3544--3554},
Title = {A density functional calculation of the vibronic structure of electronic absorption spectra},
Volume = 120,
Year = 2004}
@article{Grimme_2004,
Author = {Grimme, S. and Izgorodina, E. I.},
Date-Added = {2018-05-21 12:24:01 +0000},
Date-Modified = {2018-05-21 12:24:08 +0000},
Journal = {Chem. Phys.},
Pages = {223--230},
Title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods},
Volume = 305,
Year = {2004}}
@article{Santoro_2016,
Author = {Santoro, Fabrizio and Jacquemin, Denis},
Date-Added = {2018-05-21 12:21:29 +0000},
Date-Modified = {2018-05-21 12:21:37 +0000},
Doi = {10.1002/wcms.1260},
Issn = {1759-0884},
Journal = {WIREs Comput. Mol. Sci.},
Number = {5},
Pages = {460--486},
Publisher = {Wiley Periodicals, Inc.},
Title = {Going Beyond the Vertical Approximation with Time-Dependent Density Functional Theory},
Url = {http://dx.doi.org/10.1002/wcms.1260},
Volume = {6},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1260}}
@article{LeGuennic_2015,
Author = {Le Guennic, Boris and Jacquemin, Denis},
Date-Added = {2018-05-21 12:18:25 +0000},
Date-Modified = {2018-05-22 08:41:02 +0000},
Doi = {10.1021/ar500447q},
Journal = {Acc. Chem. Res.},
Pages = {530--537},
Title = {Taking Up the Cyanine Challenge with Quantum Tools},
Url = {http://dx.doi.org/10.1021/ar500447q},
Volume = {48},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500447q}}
@book{Helgakerbook,
Author = {T. Helgaker and P. J{\o}rgensen and J. Olsen},
Date-Added = {2018-05-18 21:02:51 +0000},
Date-Modified = {2018-05-18 21:02:51 +0000},
Owner = {joshua},
Publisher = {John Wiley \& Sons, Inc.},
Timestamp = {2014.11.24},
Title = {Molecular Electronic-Structure Theory},
Year = {2013}}
@article{Send_2011,
Author = {Send, R. and Valsson, O. and Filippi, C.},
Date-Added = {2018-05-18 20:15:28 +0000},
Date-Modified = {2018-05-18 20:15:36 +0000},
Journal = {J. Chem. Theory Comput.},
Number = {2},
Pages = {444--455},
Title = {Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods},
Volume = {7},
Year = {2011}}
@article{McDonald_1933,
Author = {J. K. L. McDonald},
Date-Added = {2018-05-18 19:51:06 +0000},
Date-Modified = {2018-05-18 19:51:29 +0000},
Journal = {Phys. Rev.},
Pages = {830},
Volume = {43},
Year = {1933}}
@article{Hylleraas_1930,
Author = {E. Hylleraas and B. Undheim},
Date-Added = {2018-05-18 19:50:35 +0000},
Date-Modified = {2018-05-18 19:51:01 +0000},
Journal = {Z. Phys.},
Pages = {759},
Volume = {65},
Year = {1930}}
@article{Chien_2018,
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2018-05-12 05:27:17 +0000},
Date-Modified = {2018-05-12 05:27:17 +0000},
Doi = {10.1021/acs.jpca.8b01554},
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = mar,
Number = {10},
Pages = {2714--2722},
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
Volume = {122},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
@article{Troyer_2005,
Author = {M. Troyer and U.-J. Wiese},
Date-Added = {2018-05-11 20:10:53 +0000},
Date-Modified = {2018-05-11 20:11:07 +0000},
Journal = {Phys. Rev. Lett.},
Pages = {170201},
Volume = {94},
Year = {2005}}
@article{Loh_1990,
Author = {E. Y. Loh and J. E. Gubernatis and R. T. Scalettar and S. R. White and D. J. Scalapino and R. L. Sugar},
Date-Added = {2018-05-11 20:10:46 +0000},
Date-Modified = {2018-05-11 20:11:39 +0000},
Journal = {Phys. Rev. B},
Pages = {9301},
Volume = {41},
Year = {1990}}
@article{Kolorenc_2011,
Author = {J. Kolorenc and L. Mitas},
Date-Added = {2018-05-11 20:10:39 +0000},
Date-Modified = {2018-05-11 20:11:32 +0000},
Journal = {Rep. Prog. Phys.},
Pages = {026502},
Volume = {74},
Year = {2011}}
@article{Ma_2005,
Author = {M. Ma and M. D. Towler and N. D. Drummond and R. J. Needs},
Date-Added = {2018-05-11 19:41:15 +0000},
Date-Modified = {2018-05-11 19:41:19 +0000},
Journal = {Phys. Rev. B},
Pages = {224322},
Volume = {122},
Year = {2005}}
@article{Kong12,
Author = {L. Kong and F. A. Bischo and E. F. Valeev},
Date-Added = {2018-05-11 07:58:47 +0000},
Date-Modified = {2018-05-11 07:58:47 +0000},
Journal = {Chem. Rev.},
Pages = {75},
Volume = {112},
Year = {2012}}
@article{Hattig12,
Author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew},
Date-Added = {2018-05-11 07:58:40 +0000},
Date-Modified = {2018-05-11 07:58:40 +0000},
Journal = {Chem. Rev.},
Pages = {4},
Volume = {112},
Year = {2012}}
@article{Head-Gordon_1994,
Author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
Date-Added = {2018-05-11 07:50:33 +0000},
Date-Modified = {2018-05-11 07:51:40 +0000},
Journal = {Chem. Phys. Lett.},
Title = {A Doubles Correction To Electronic Excited States From Configuration Interaction In The Space Of Single Substitutions},
Year = {1994}}
@inbook{Casida,
Author = {M. E. Casida},
Date-Added = {2018-05-11 07:46:52 +0000},
Date-Modified = {2018-05-11 07:47:43 +0000},
Editor = {D. P. Chong},
Pages = {155},
Publisher = {World Scientific, Singapore},
Title = {Recent Advances in Density Functional Methods},
Year = {1995}}
@inbook{Roos,
Author = {B. O. Roos, K. Andersson and M. P. Fulscher and P.-A. Malmqvist and L. {Serrano-Andres}},
Date-Added = {2018-05-11 07:44:26 +0000},
Date-Modified = {2018-05-11 07:46:44 +0000},
Editor = {I. Prigogine and S. A. Rice},
Pages = {219--331},
Publisher = {Wiley, New York},
Title = {Adv. Chem. Phys.},
Volume = {XCIII},
Year = {1996}}
@article{Wiberg_2002,
Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
Date-Added = {2018-05-10 20:40:54 +0000},
Date-Modified = {2018-05-10 20:41:54 +0000},
Journal = {J. Phys. Chem. A},
Pages = {4192--4199},
Title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
Volume = {106},
Year = 2002}
@article{Dreuw_2015,
Author = {Dreuw, Andreas and Wormit, Michael},
Date-Added = {2018-05-10 20:32:07 +0000},
Date-Modified = {2018-05-10 20:32:21 +0000},
Doi = {10.1002/wcms.1206},
Issn = {1759-0884},
Journal = {WIREs Comput. Mol. Sci.},
Number = {1},
Pages = {82--95},
Publisher = {Wiley Periodicals, Inc.},
Title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States},
Url = {http://dx.doi.org/10.1002/wcms.1206},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1206}}
@article{Andersson_1990,
Author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.},
Date-Added = {2018-05-10 20:19:22 +0000},
Date-Modified = {2018-05-19 17:47:52 +0000},
Doi = {10.1021/j100377a012},
Journal = {J. Phys. Chem.},
Number = {14},
Pages = {5483--5488},
Title = {Second-Order Perturbation Theory With a CASSCF Reference Function},
Url = {http://dx.doi.org/10.1021/j100377a012},
Volume = {94},
Year = {1990},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100377a012}}
@article{Head-Gordon_1995,
Author = {Head-Gordon, M. and Maurice, D. and Oumi, M.},
Date-Added = {2018-05-10 20:19:11 +0000},
Date-Modified = {2018-05-10 20:21:03 +0000},
Journal = {Chem. Phys. Lett.},
Pages = {114--121},
Title = {A Perturbative Correction to Restricted Open-Shell Configuration-Interaction with Single Substitutions for Excited-States of Radicals},
Volume = {246},
Year = {1995}}
@article{Christiansen_1995,
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
Date-Added = {2018-05-10 20:19:01 +0000},
Date-Modified = {2018-05-10 20:21:35 +0000},
Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Pages = {409--418},
Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2},
Url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
Volume = {243},
Year = {1995},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}}
@article{Hattig_2000,
Author = {H\"attig, C. and Weigend, F.},
Date-Added = {2018-05-10 20:18:55 +0000},
Date-Modified = {2018-05-10 20:21:55 +0000},
Journal = {J. Chem. Phys.},
Pages = {5154--5161},
Title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation},
Volume = 113,
Year = 2000}
@article{Koch_1997,
Author = {Koch, Henrik and Christiansen, Ove and Jorgensen, Poul and Sanchez de Mer{\'a}s, Alfredo M. and Helgaker, Trygve},
Date-Added = {2018-05-10 20:18:46 +0000},
Date-Modified = {2018-05-10 20:21:42 +0000},
Doi = {http://dx.doi.org/10.1063/1.473322},
Journal = {J. Chem. Phys.},
Number = {5},
Pages = {1808--1818},
Title = {The CC3 Model: An Iterative Coupled Cluster Approach Including Connected Triples},
Url = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322},
Volume = {106},
Year = {1997},
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.473322}}
@article{Christiansen_1995b,
Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul},
Date-Added = {2018-05-10 20:18:36 +0000},
Date-Modified = {2018-05-10 20:21:28 +0000},
Doi = {http://dx.doi.org/10.1063/1.470315},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7429-7441},
Title = {Response Functions in the CC3 Iterative Triple Excitation Model},
Url = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315},
Volume = {103},
Year = {1995},
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470315}}
@article{Purvis_1982,
Author = {Purvis III, G. P. and Bartlett, R. J.},
Date-Added = {2018-05-10 20:18:11 +0000},
Date-Modified = {2018-05-19 17:48:46 +0000},
Doi = {10.1063/1.443164},
Journal = {J. Chem. Phys.},
Number = {4},
Pages = {1910--1918},
Title = {A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples},
Url = {https://doi.org/10.1063/1.443164},
Volume = {76},
Year = {1982},
Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}}
@article{Noga_1987,
Author = {Jozef Noga and Rodney J. Bartlett},
Date-Added = {2018-05-10 20:18:03 +0000},
Date-Modified = {2018-05-19 17:48:55 +0000},
Doi = {10.1063/1.452353},
Journal = {J. Chem. Phys.},
Number = {12},
Pages = {7041--7050},
Title = {The Full CCSDT Model for Molecular Electronic Structure},
Url = {https://doi.org/10.1063/1.452353},
Volume = {86},
Year = {1987},
Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}}
@article{Kucharski_1991,
Author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.},
Date-Added = {2018-05-10 20:17:58 +0000},
Date-Modified = {2018-05-10 20:19:46 +0000},
Day = {01},
Doi = {10.1007/BF01117419},
Issn = {1432-2234},
Journal = {Theor. Chim. Acta},
Month = {Jul},
Number = {4},
Pages = {387--405},
Title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations},
Url = {https://doi.org/10.1007/BF01117419},
Volume = {80},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}}
@article{Rhee_2007,
Author = {Rhee, Young Min and Head-Gordon, Martin},
Date-Added = {2018-05-10 20:17:53 +0000},
Date-Modified = {2018-05-10 20:22:47 +0000},
Doi = {10.1021/jp068409j},
Journal = {J. Phys. Chem. A},
Pages = {5314-5326},
Title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods},
Url = {http://dx.doi.org/10.1021/jp068409j},
Volume = {111},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp068409j}}
@article{Leang_2012,
Author = {Leang, Sarom S. and Zahariev, Federico and Gordon, Mark S.},
Date-Added = {2018-05-10 20:17:46 +0000},
Date-Modified = {2018-05-10 20:23:56 +0000},
Journal = {J. Chem. Phys.},
Pages = {104101},
Title = {Benchmarking the Performance of Time-Dependent Density Functional Methods},
Volume = {136},
Year = {2012}}
@article{Hoyer_2016,
Author = {Hoyer, Chad E. and Ghosh, Soumen and Truhlar, Donald G. and Gagliardi, Laura},
Date-Added = {2018-05-10 20:17:41 +0000},
Date-Modified = {2018-05-10 20:24:06 +0000},
Doi = {10.1021/acs.jpclett.5b02773},
Journal = {J. Phys. Chem. Lett.},
Number = {3},
Pages = {586-591},
Title = {Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation},
Url = {http://dx.doi.org/10.1021/acs.jpclett.5b02773},
Volume = {7},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}}
@article{Cai_2000c,
Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
Date-Added = {2018-05-10 20:17:29 +0000},
Date-Modified = {2018-05-10 20:22:01 +0000},
Doi = {10.1063/1.1312826},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7084--7096},
Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
Url = {https://doi.org/10.1063/1.1312826},
Volume = {113},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}
@article{Li_2006b,
Author = {Xiangzhu Li and Josef Paldus},
Date-Added = {2018-05-10 20:17:25 +0000},
Date-Modified = {2018-05-10 20:22:41 +0000},
Doi = {10.1080/00268970500416145},
Journal = {Mol. Phys.},
Number = {5--7},
Pages = {661--676},
Publisher = {Taylor & Francis},
Title = {General-Model-Space State-Universal Coupled-Cluster Method: Excitation Energies of Water},
Url = {https://doi.org/10.1080/00268970500416145},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500416145}}
@article{Rubio_2008,
Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n},
Date-Added = {2018-05-10 20:17:20 +0000},
Date-Modified = {2018-05-10 20:23:02 +0000},
Doi = {10.1063/1.2837827},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104305},
Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character},
Url = {https://doi.org/10.1063/1.2837827},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}}
@article{Palenikova_2008,
Author = {Jana P{\'a}len{\'\i}kov{\'a} and Michal Kraus and Pavel Neogr{\'a}dy and Vladimir Kell{\"o} and Miroslav Urban},
Date-Added = {2018-05-10 20:17:16 +0000},
Date-Modified = {2018-05-10 20:23:20 +0000},
Doi = {10.1080/00268970802454786},
Journal = {Mol. Phys.},
Number = {20},
Pages = {2333--2344},
Publisher = {Taylor & Francis},
Title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S},
Url = {https://doi.org/10.1080/00268970802454786},
Volume = {106},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}}
@article{Foresman_1992b,
Author = {Foresman, J. B. and Head-Gordon, M. and Pople, J. A. and Frisch, M. J.},
Date-Added = {2018-05-10 20:17:11 +0000},
Date-Modified = {2018-05-10 20:20:52 +0000},
Journal = {J. Phys. Chem.},
Pages = {135--149},
Title = {Toward a Systematic Molecular Orbital Theory for Excited States},
Volume = 96,
Year = 1992}
@article{Hadad_1993,
Author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.},
Date-Added = {2018-05-10 20:17:05 +0000},
Date-Modified = {2018-05-10 20:19:52 +0000},
Doi = {10.1021/j100119a010},
Journal = {J. Phys. Chem.},
Number = {17},
Pages = {4293--4312},
Title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde},
Url = {http://dx.doi.org/10.1021/j100119a010},
Volume = {97},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}}
@article{Gwaltney_1995,
Author = {Steven R. Gwaltney and Rodney J. Bartlett},
Date-Added = {2018-05-10 20:17:00 +0000},
Date-Modified = {2018-05-10 20:21:16 +0000},
Doi = {https://doi.org/10.1016/0009-2614(95)00608-7},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {1},
Pages = {26--32},
Title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone},
Url = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
Volume = {241},
Year = {1995},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}}
@article{Wiberg_1998,
Author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
Date-Added = {2018-05-10 20:16:54 +0000},
Date-Modified = {2018-05-10 20:21:48 +0000},
Journal = {Chem. Phys. Lett.},
Pages = {60--64},
Title = {A Time-Dependent Density Functional Theory Study of the Electronically Excited States of Formaldehyde, Acetaldehyde and Acetone},
Volume = 297,
Year = 1998}
@article{Peach_2008,
Author = {Peach, M. J. G. and Benfield, P. and Helgaker, T. and Tozer, D. J.},
Date-Added = {2018-05-10 20:16:44 +0000},
Date-Modified = {2018-05-10 20:23:09 +0000},
Journal = {J. Chem. Phys.},
Pages = {044118},
Title = {Excitation Energies in Density Functional Theory: an Evaluation and a Diagnostic Test},
Volume = 128,
Year = 2008}
@article{Schreiber_2008,
Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2018-05-10 20:16:38 +0000},
Date-Modified = {2018-05-10 20:22:56 +0000},
Journal = {J. Chem. Phys.},
Pages = {134110},
Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
Volume = 128,
Year = 2008}
@article{Shen_2009b,
Author = {Jun Shen and Shuhua Li},
Date-Added = {2018-05-10 20:16:32 +0000},
Date-Modified = {2018-05-10 20:23:27 +0000},
Doi = {10.1063/1.3256297},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {174101},
Title = {Block Correlated Coupled Cluster Method with the Complete Active-Space Self-Consistent-Field Reference Function: Applications for Low-Lying Electronic Excited States},
Url = {https://doi.org/10.1063/1.3256297},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3256297}}
@article{Caricato_2010,
Author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.},
Date-Added = {2018-05-10 20:16:27 +0000},
Date-Modified = {2018-05-10 20:23:37 +0000},
Journal = {J. Chem. Theory Comput.},
Pages = {370--383},
Title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment},
Volume = {6},
Year = 2010}
@article{Li_2011,
Author = {Xiangzhu Li and Josef Paldus},
Date-Added = {2018-05-10 20:16:21 +0000},
Date-Modified = {2018-05-10 20:23:48 +0000},
Doi = {10.1063/1.3595513},
Journal = {J. Chem. Phys.},
Number = {21},
Pages = {214118},
Title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States},
Url = {https://doi.org/10.1063/1.3595513},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}}
@article{Muller_2001,
Author = {M{\"u}ller, Thomas and Lischka, Hans},
Date-Added = {2018-05-10 20:16:09 +0000},
Date-Modified = {2018-05-10 20:22:13 +0000},
Day = {01},
Doi = {10.1007/s002140100286},
Issn = {1432-2234},
Journal = {Theor. Chem. Acc.},
Month = {Oct},
Number = {5},
Pages = {369--378},
Title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde},
Url = {https://doi.org/10.1007/s002140100286},
Volume = {106},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}}
@article{Schautz_2004e,
Author = {Friedemann Schautz and Francesco Buda and Claudia Filippi},
Date-Added = {2018-05-10 20:16:02 +0000},
Date-Modified = {2018-05-10 20:22:34 +0000},
Doi = {10.1063/1.1777212},
Journal = {J. Chem. Phys.},
Number = {12},
Pages = {5836--5844},
Title = {Excitations in Photoactive Molecules from Quantum Monte Carlo},
Url = {https://doi.org/10.1063/1.1777212},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}}
@article{Ralphs_2013,
Author = {K Ralphs and G Serna and L R Hargreaves and M A Khakoo and C Winstead and V McKoy},
Date-Added = {2018-05-10 19:09:53 +0000},
Date-Modified = {2018-05-10 19:10:00 +0000},
Journal = {J. Phys. B},
Number = {12},
Pages = {125201},
Title = {Excitation of the Six Lowest Electronic Transitions in Water by 9--20 eV Electrons},
Url = {http://stacks.iop.org/0953-4075/46/i=12/a=125201},
Volume = {46},
Year = {2013},
Bdsk-Url-1 = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}}
@book{Robin_1985,
Author = {Melvin B. Robin},
Date-Added = {2018-05-10 19:09:29 +0000},
Date-Modified = {2018-05-10 19:09:38 +0000},
Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3},
Editor = {Melvin B. Robin},
Isbn = {978-0-12-589903-1},
Publisher = {Academic Press},
Title = {Higher Excited States of Polyatomic Molecules},
Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163},
Volume = {III},
Year = {1985},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}}
@article{Loos_2018,
Author = {P. F. Loos and A. Scemama and A. Blondel and Y. Garniron and M. Caffarel and D. Jacquemin},
Date-Added = {2018-05-10 18:47:27 +0000},
Date-Modified = {2018-09-13 16:10:29 +0200},
Journal = {J. Chem. Theory Comput.},
Pages = {4360},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
Volume = {14},
Year = {2018}}
@inbook{Ceperley_1979,
Author = {D. M. Ceperley and M. H. Kalos},
Date-Added = {2018-05-10 18:41:43 +0000},
Date-Modified = {2018-05-10 18:41:58 +0000},
Editor = {K. Binder},
Publisher = {Springer Verlag, Berlin},
Title = {Monte Carlo Methods in Statistical Physics},
Year = {1979}}
@inbook{Umrigar_1999,
Author = {C. J. Umrigar},
Date-Added = {2018-05-10 18:36:42 +0000},
Date-Modified = {2018-05-10 18:42:26 +0000},
Editor = {M. P. Nightingale and C. J. Umrigar},
Pages = {129-160},
Publisher = {Kluwer Academic Press, Dordrecht},
Series = {NATO Science Series},
Title = {Quantum Monte Carlo Methods in Physics and Chemistry},
Year = {1999}}
@book{ParrBook,
Address = {Clarendon Press},
Author = {R. G. Parr and W. Yang},
Date-Added = {2018-05-10 18:36:04 +0000},
Date-Modified = {2018-05-10 18:36:04 +0000},
Keywords = {dft; qmech},
Publisher = {Oxford},
Title = {Density-functional theory of atoms and molecules},
Year = {1989}}
@article{Luchow10,
Author = {A. L\"uchow and R. Petz and A. Schwarz},
Date-Added = {2018-05-10 18:35:50 +0000},
Date-Modified = {2018-05-10 18:35:50 +0000},
Journal = {Z. Physik. Chem.},
Keywords = {QMC; dft},
Pages = {343--355},
Title = {Electron Structure Quantum Monte Carlo},
Volume = {224},
Year = {2010}}
@article{Lester_2009,
Author = {W. A. Lester and L. Mitas and B. Hammond},
Date-Added = {2018-05-10 18:35:37 +0000},
Date-Modified = {2018-05-10 18:43:08 +0000},
Journal = {Chem. Phys. Lett.},
Keywords = {QMC; dft},
Pages = {1--10},
Title = {Quantum Monte Carlo for atoms, molecules and solids},
Volume = {478},
Year = {2009}}
@article{Kalos_1974,
Author = {M. H. Kalos and D. Levesque and L. Verlet},
Date-Added = {2018-05-10 18:35:18 +0000},
Date-Modified = {2018-05-10 18:42:07 +0000},
Journal = {Phys. Rev. A},
Pages = {2178},
Volume = {9},
Year = {1974}}
@article{Klein_1976,
Author = {D. J. Klein and H. M. Pickett},
Date-Added = {2018-05-10 18:35:18 +0000},
Date-Modified = {2018-05-10 18:42:03 +0000},
Journal = {J. Chem. Phys.},
Pages = {4811},
Volume = {64},
Year = {1976}}
@article{Chuvylkin_2010,
Author = {N. D. Chuvylkin and E. A. Smolenskiі and N. S. Zefirov},
Date-Added = {2018-05-10 18:34:51 +0000},
Date-Modified = {2018-05-10 18:43:37 +0000},
Journal = {Doklady Physics},
Pages = {443},
Title = {An Insufficient Adequacy of Node Surfaces of Multielectron Wave Functions in the Hartree--Fock Approximation},
Volume = {55},
Year = {2010}}
@article{Chuvylkin_2010a,
Author = {N. D. Chuvylkin and E. A. Smolenskiі and I. V. Kuzmin and N. S. Zefirov},
Date-Added = {2018-05-10 18:34:51 +0000},
Date-Modified = {2018-05-10 18:43:39 +0000},
Journal = {Russian Chem. Bull.},
Pages = {2005},
Volume = {59},
Year = {2010}}
@article{Bressanini_2005a,
Author = {D. Bressanini and P. J. Reynolds},
Date-Added = {2018-05-10 18:34:32 +0000},
Date-Modified = {2018-05-10 18:42:44 +0000},
Journal = {Phys. Rev. Lett.},
Pages = {110201},
Title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
Volume = {95},
Year = {2005}}
@article{Bressanini_2005b,
Author = {D. Bressanini and G. Morosi and S. Tarasco},
Date-Added = {2018-05-10 18:34:32 +0000},
Date-Modified = {2018-05-10 18:42:48 +0000},
Journal = {J. Chem. Phys.},
Pages = {204109},
Title = {An investigation of nodal structures and the construction of trial wave functions},
Volume = {123},
Year = {2005}}
@article{Bressanini_2008,
Author = {D. Bressanini and G. Morosi},
Date-Added = {2018-05-10 18:34:32 +0000},
Date-Modified = {2018-05-10 18:43:03 +0000},
Journal = {J. Chem. Phys.},
Pages = {054103},
Title = {On the nodal structure of single-particle approximation based atomic wave functions},
Volume = {129},
Year = {2008}}
@article{Bressanini_2012,
Author = {D. Bressanini},
Date-Added = {2018-05-10 18:34:32 +0000},
Date-Modified = {2018-05-10 18:44:25 +0000},
Journal = {Phys. Rev. B},
Pages = {115120},
Title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions},
Volume = {86},
Year = {2012}}
@article{Bajdich_2005,
Author = {M. Bajdich and L. Mitas and G. Drobny and L. K. Wagner},
Date-Added = {2018-05-10 18:34:15 +0000},
Date-Modified = {2018-05-10 18:42:52 +0000},
Journal = {Phys. Rev. B},
Pages = {075131},
Title = {Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies},
Volume = {72},
Year = {2005}}
@incollection{Bressanini_2001,
Author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
Booktitle = {Recent Advances in Quantum Monte Carlo Methods},
Date-Added = {2018-05-10 18:33:55 +0000},
Date-Modified = {2018-05-18 20:47:22 +0000},
Editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka},
Publisher = {World Scientfic},
Title = {What do we know about wave function nodes?},
Volume = {2},
Year = {2001}}
@article{Ceperley_1991,
Author = {D. M. Ceperley},
Date-Added = {2018-05-10 18:33:55 +0000},
Date-Modified = {2018-05-10 18:42:15 +0000},
Journal = {J. Stat. Phys.},
Pages = {1237},
Title = {Fermion Nodes},
Volume = {63},
Year = {1991}}
@article{Aspuru-Guzik_2004,
Author = {Aspuru-Guzik, Al{\'a}n and El Akramine, Ouafae and Grossman, Jeffrey C. and Lester, William A.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:08 +0000},
Doi = {10.1063/1.1646356},
File = {/Users/loos/Zotero/storage/ISSJNVRU/Aspuru-Guzik et al. - 2004 - Quantum Monte Carlo for electronic excitations of .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {7},
Pages = {3049-3050},
Title = {Quantum {{Monte Carlo}} for Electronic Excitations of Free-Base Porphyrin},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1646356}}
@article{Bande_2006,
Author = {Bande, Annika and L{\"u}chow, Arne and Della Sala, Fabio and G{\"o}rling, Andreas},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:08 +0000},
Doi = {10.1063/1.2180773},
File = {/Users/loos/Zotero/storage/GVIXPN3P/Bande et al. - 2006 - Rydberg states with quantum Monte Carlo.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114114},
Title = {Rydberg States with Quantum {{Monte Carlo}}},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2180773}}
@article{Bouabca_2009,
Author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:08 +0000},
Doi = {10.1063/1.3086023},
File = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114107},
Shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions},
Title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3086023}}
@article{Dreuw_2004,
Author = {Dreuw, Andreas and Head-Gordon, Martin},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:08 +0000},
Doi = {10.1021/ja039556n},
File = {/Users/loos/Zotero/storage/TSG4VHAB/Dreuw and Head-Gordon - 2004 - Failure of Time-Dependent Density Functional Theor.pdf},
Issn = {0002-7863, 1520-5126},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Month = mar,
Number = {12},
Pages = {4007-4016},
Shorttitle = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}},
Title = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}: {{The Zincbacteriochlorin}}-{{Bacteriochlorin}} and {{Bacteriochlorophyll}}-{{Spheroidene Complexes}}},
Volume = {126},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1021/ja039556n}}
@article{Dubecky_2010,
Author = {Dubeck{\'y}, M. and Derian, R. and Mitas, L. and {\v S}tich, I.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:08 +0000},
Doi = {10.1063/1.3506028},
File = {/Users/loos/Zotero/storage/CRWWWYSF/Dubeck{\'y} et al. - 2010 - Ground and excited electronic states of azobenzene.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {244301},
Shorttitle = {Ground and Excited Electronic States of Azobenzene},
Title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3506028}}
@article{Dupuy_2015,
Author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:08 +0000},
Doi = {10.1063/1.4922048},
File = {/Users/loos/Zotero/storage/EQRHVUV2/Dupuy et al. - 2015 - Vertical and adiabatic excitations in anthracene f.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {21},
Pages = {214109},
Shorttitle = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}},
Title = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}: {{Constrained}} Energy Minimization for Structural and Electronic Excited-State Properties in the {{JAGP}} Ansatz},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4922048}}
@article{Foulkes_1999,
Author = {Foulkes, W. M. C. and Hood, Randolph Q. and Needs, R. J.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1103/PhysRevB.60.4558},
File = {/Users/loos/Zotero/storage/QMKEBFZC/Foulkes et al. - 1999 - Symmetry constraints and variational principles in.pdf},
Issn = {0163-1829, 1095-3795},
Journal = {Phys. Rev. B},
Language = {en},
Month = aug,
Number = {7},
Pages = {4558-4570},
Title = {Symmetry Constraints and Variational Principles in Diffusion Quantum {{Monte Carlo}} Calculations of Excited-State Energies},
Volume = {60},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.60.4558}}
@article{Grossman_2001,
Author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1103/PhysRevLett.86.472},
File = {/Users/loos/Zotero/storage/FGCU52SP/Grossman et al. - 2001 - High Accuracy Many-Body Calculational Approaches f.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jan,
Number = {3},
Pages = {472-475},
Title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}},
Volume = {86},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}}
@article{Guareschi_2013,
Author = {Guareschi, Riccardo and Filippi, Claudia},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1021/ct400876y},
File = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5513-5525},
Title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct400876y}}
@article{Kulahlioglu_2014,
Author = {Kulahlioglu, Adem H. and Rasch, Kevin and Hu, Shuming and Mitas, Lubos},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1016/j.cplett.2013.11.033},
File = {/Users/loos/Zotero/storage/ZEQVYDYX/Kulahlioglu et al. - 2014 - Density dependence of fixed-node errors in diffusi.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jan,
Pages = {170-174},
Shorttitle = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}},
Title = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}: {{Triplet}} Pair Correlations},
Volume = {591},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2013.11.033}}
@article{Luchow_2007,
Author = {L{\"u}chow, Arne and Scott, Tony C},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1088/0953-4075/40/5/003},
File = {/Users/loos/Zotero/storage/RK6N4MTW/L{\"u}chow and Scott - 2007 - Nodal structure of Schr{\"o}dinger wavefunction gener.pdf},
Issn = {0953-4075, 1361-6455},
Journal = {J. Phys. B At. Mol. Opt. Phys.},
Language = {en},
Month = mar,
Number = {5},
Pages = {851-867},
Shorttitle = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction},
Title = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction: General Results and Specific Models},
Volume = {40},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/40/5/003}}
@article{Luchow_2007a,
Author = {L{\"u}chow, Arne and Petz, Ren{\'e} and Scott, Tony C.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1063/1.2716640},
File = {/Users/loos/Zotero/storage/JSFYVU6P/L{\"u}chow et al. - 2007 - Direct optimization of nodal hypersurfaces in appr.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {14},
Pages = {144110},
Title = {Direct Optimization of Nodal Hypersurfaces in Approximate Wave Functions},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2716640}}
@article{Mitas_2006,
Author = {Mitas, Lubos},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-19 17:57:22 +0000},
Doi = {10.1103/PhysRevLett.96.240402},
File = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jun,
Number = {24},
Pages = {240402},
Title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}},
Volume = {96},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}}
@article{Porter_2001,
Author = {Porter, A. R. and Towler, M. D. and Needs, R. J.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-19 17:55:31 +0000},
Doi = {10.1103/PhysRevB.64.035320},
File = {/Users/loos/Zotero/storage/JZ25TY65/Porter et al. - 2001 - Excitons in small hydrogenated Si clusters.pdf},
Issn = {0163-1829, 1095-3795},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {3},
Pages = {035320},
Title = {Excitons in Small Hydrogenated {{Si}} Clusters},
Volume = {64},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.64.035320}}
@article{Porter_2001a,
Author = {Porter, A. R. and Al-Mushadani, O. K. and Towler, M. D. and Needs, R. J.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1063/1.1342765},
File = {/Users/loos/Zotero/storage/GWNRMT2I/Porter et al. - 2001 - Electronic excited-state wave functions for quantu.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
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},
Volume = {114},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1342765}}
@article{Purwanto_2009,
Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1063/1.3077920},
File = {/Users/loos/Zotero/storage/JDM6C32K/Purwanto et al. - 2009 - Excited state calculations using phaseless auxilia.pdf},
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{Puzder_2002,
Author = {Puzder, Aaron and Williamson, A. J. and Grossman, Jeffrey C. and Galli, Giulia},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-19 17:56:06 +0000},
Doi = {10.1103/PhysRevLett.88.097401},
File = {/Users/loos/Zotero/storage/IRVFEN7H/Puzder et al. - 2002 - Surface Chemistry of Silicon Nanoclusters.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = feb,
Number = {9},
Pages = {097401},
Title = {Surface {{Chemistry}} of {{Silicon Nanoclusters}}},
Volume = {88},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.097401}}
@article{Rasch_2012,
Author = {Rasch, K.M. and Mitas, L.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1016/j.cplett.2012.01.016},
File = {/Users/loos/Zotero/storage/T9MW3FJE/Rasch and Mitas - 2012 - Impact of electron density on the fixed-node error.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = mar,
Pages = {59-62},
Title = {Impact of Electron Density on the Fixed-Node Errors in {{Quantum Monte Carlo}} of Atomic Systems},
Volume = {528},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2012.01.016}}
@article{Rasch_2014,
Author = {Rasch, Kevin M. and Hu, Shuming and Mitas, Lubos},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1063/1.4862496},
File = {/Users/loos/Zotero/storage/I5JLCMNZ/Rasch et al. - 2014 - Communication Fixed-node errors in quantum Monte .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {4},
Pages = {041102},
Shorttitle = {Communication},
Title = {Communication: {{Fixed}}-Node Errors in Quantum {{Monte Carlo}}: {{Interplay}} of Electron Density and Node Nonlinearities},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4862496}}
@article{Schautz_2004,
Author = {Schautz, Friedemann and Buda, Francesco and Filippi, Claudia},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1063/1.1777212},
File = {/Users/loos/Zotero/storage/5RR2KJFP/Schautz et al. - 2004 - Excitations in photoactive molecules from quantum .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {5836-5844},
Title = {Excitations in Photoactive Molecules from Quantum {{Monte Carlo}}},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}}
@article{Scott_2007,
Author = {Scott, Tony C. and L{\"u}chow, Arne and Bressanini, Dario and Morgan, John D.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-19 17:57:01 +0000},
Doi = {10.1103/PhysRevA.75.060101},
File = {/Users/loos/Zotero/storage/4YUQ987L/Scott et al. - 2007 - Nodal surfaces of helium atom eigenfunctions.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Pages = {060101},
Title = {Nodal Surfaces of Helium Atom Eigenfunctions},
Volume = {75},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.75.060101}}
@article{Tozer_2000,
Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1039/a910321j},
File = {/Users/loos/Zotero/storage/TFJP3V8Z/Tozer and Handy - 2000 - On the determination of excitation energies using .pdf},
Issn = {14639076, 14639084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {10},
Pages = {2117-2121},
Title = {On the Determination of Excitation Energies Using Density Functional Theory},
Volume = {2},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1039/a910321j}}
@article{Williamson_2002,
Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-19 17:56:17 +0000},
Doi = {10.1103/PhysRevLett.89.196803},
File = {/Users/loos/Zotero/storage/7PV4DECC/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = oct,
Number = {19},
Pages = {196803},
Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
@article{Williamson_2002a,
Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-19 17:56:26 +0000},
Doi = {10.1103/PhysRevLett.89.196803},
File = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = oct,
Number = {19},
Pages = {196803},
Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
@article{Woodcock_2002,
Author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1021/jp0212895},
File = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {49},
Pages = {11923-11931},
Shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
Title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
Volume = {106},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0212895}}
@article{Zimmerman_2009,
Author = {Zimmerman, Paul M. and Toulouse, Julien and Zhang, Zhiyong and Musgrave, Charles B. and Umrigar, C. J.},
Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
Doi = {10.1063/1.3220671},
File = {/Users/loos/Zotero/storage/RAGHIL93/Zimmerman et al. - 2009 - Excited states of methylene from quantum Monte Car.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {124103},
Title = {Excited States of Methylene from Quantum {{Monte Carlo}}},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3220671}}
@article{Loos_2015,
Author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario},
Date-Added = {2018-05-10 10:20:56 +0000},
Date-Modified = {2018-05-10 10:20:59 +0000},
Doi = {10.1063/1.4922159},
File = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {21},
Pages = {214112},
Title = {Nodal Surfaces and Interdimensional Degeneracies},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4922159}}
@article{Scemama_2018,
Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
Date-Added = {2018-03-18 21:22:26 +0000},
Date-Modified = {2018-03-18 21:23:27 +0000},
Journal = {J. Chem. Theory Comput.},
Pages = {1395},
Title = {Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS},
Volume = {14},
Year = {2018}}
@article{Booth_2009,
Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2017-12-06 12:38:35 +0000},
Date-Modified = {2017-12-06 12:38:35 +0000},
Doi = {10.1063/1.3193710},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = aug,
Number = {5},
Pages = {054106},
Shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
Title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
Urldate = {2017-11-13},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}}
@article{Zimmerman_2017,
Author = {Zimmerman, Paul M.},
Date-Added = {2017-12-06 12:34:56 +0000},
Date-Modified = {2017-12-06 12:34:56 +0000},
Doi = {10.1063/1.4977727},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {10},
Pages = {104102},
Publisher = {AIP Publishing},
Title = {Incremental full configuration interaction},
Url = {http://dx.doi.org/10.1063/1.4977727},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}}
@article{Ohtsuka_2017,
Author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya},
Date-Added = {2017-12-06 12:34:34 +0000},
Date-Modified = {2017-12-06 12:34:34 +0000},
Doi = {10.1063/1.4993214},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {3},
Pages = {034102},
Publisher = {AIP Publishing},
Title = {Selected configuration interaction method using sampled first-order corrections to wave functions},
Url = {http://dx.doi.org/10.1063/1.4993214},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}}
@article{Knowles_2015,
Author = {Knowles, Peter J.},
Date-Added = {2017-12-06 12:34:03 +0000},
Date-Modified = {2017-12-06 12:34:03 +0000},
Doi = {10.1080/00268976.2014.1003621},
Issn = {1362-3028},
Journal = {Mol. Phys.},
Month = {Jan},
Number = {13-14},
Pages = {1655--1660},
Publisher = {Informa UK Limited},
Title = {Compressive sampling in configuration interaction wavefunctions},
Url = {http://dx.doi.org/10.1080/00268976.2014.1003621},
Volume = {113},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.1003621}}
@article{Bytautas_2009,
Author = {Bytautas, Laimutis and Ruedenberg, Klaus},
Date-Added = {2017-12-06 12:33:53 +0000},
Date-Modified = {2017-12-06 12:33:53 +0000},
Doi = {10.1016/j.chemphys.2008.11.021},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Month = {Feb},
Number = {1-3},
Pages = {64--75},
Publisher = {Elsevier BV},
Title = {A priori identification of configurational deadwood},
Url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021},
Volume = {356},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}}
@article{Abrams_2005,
Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2017-12-06 12:33:18 +0000},
Date-Modified = {2017-12-06 12:33:18 +0000},
Doi = {10.1016/j.cplett.2005.06.107},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Aug},
Number = {1-3},
Pages = {121--124},
Publisher = {Elsevier BV},
Title = {Important configurations in configuration interaction and coupled-cluster wave functions},
Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107},
Volume = {412},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}}
@article{Buenker_2014,
Author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter},
Date-Added = {2017-12-06 12:32:49 +0000},
Date-Modified = {2017-12-06 12:32:49 +0000},
Doi = {10.1007/s00214-014-1468-7},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1468},
Title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
Url = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
Urldate = {2017-11-13},
Volume = {133},
Year = {2014},
Bdsk-Url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
Bdsk-Url-2 = {http://dx.doi.org/10.1007/s00214-014-1468-7}}
@article{Cimiraglia_1985,
Author = {Cimiraglia, Renzo},
Date-Added = {2017-12-06 12:32:19 +0000},
Date-Modified = {2017-12-06 12:32:19 +0000},
Doi = {10.1063/1.449362},
File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {4},
Pages = {1746--1749},
Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
Url = {http://aip.scitation.org/doi/10.1063/1.449362},
Urldate = {2017-11-14},
Volume = {83},
Year = {1985},
Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}}
@article{Povill_1992,
Author = {Povill, A. and Rubio, J. and Illas, F.},
Date-Added = {2017-12-06 12:31:50 +0000},
Date-Modified = {2017-12-06 12:31:50 +0000},
File = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html},
Journal = {Theor. Chem. Acc.},
Number = {3},
Pages = {229--238},
Title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm},
Volume = {82},
Year = {1992}}
@article{Cimiraglia_1987,
Author = {Cimiraglia, Renzo and Persico, Maurizio},
Date-Added = {2017-12-06 12:31:17 +0000},
Date-Modified = {2017-12-06 12:31:17 +0000},
File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf},
Journal = {J. Comput. Chem.},
Number = {1},
Pages = {39--47},
Shorttitle = {Recent advances in multireference second order perturbation {CI}},
Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
Volume = {8},
Year = {1987}}
@article{Illas_1988,
Author = {Illas, F. and Rubio, J. and Ricart, J. M.},
Date-Added = {2017-12-06 12:30:56 +0000},
Date-Modified = {2017-12-06 12:30:56 +0000},
Doi = {10.1063/1.455405},
File = {1.455405.pdf:/home/scemama/Dropbox/Zotero/storage/DYD93IM9/1.455405.pdf:application/pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {10},
Pages = {6376--6384},
Title = {Approximate natural orbitals and the convergence of a second order multireference many‐body perturbation theory ({CIPSI}) algorithm},
Url = {http://aip.scitation.org/doi/10.1063/1.455405},
Urldate = {2017-11-14},
Volume = {89},
Year = {1988},
Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.455405},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455405}}
@article{Schriber_2016,
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
Date-Added = {2017-12-06 12:30:07 +0000},
Date-Modified = {2017-12-06 12:30:07 +0000},
Doi = {10.1063/1.4948308},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = apr,
Number = {16},
Pages = {161106},
Shorttitle = {Communication},
Title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
Urldate = {2017-11-17},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}}
@article{Bunge_2006,
Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
Date-Added = {2017-12-06 12:28:41 +0000},
Date-Modified = {2017-12-06 12:28:41 +0000},
Doi = {10.1063/1.2207621},
File = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = jul,
Number = {1},
Pages = {014108},
Title = {Select-divide-and-conquer method for large-scale configuration interaction},
Url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
Urldate = {2017-11-17},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}}
@article{Belohorec_93,
Author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
Date-Modified = {2017-12-06 09:44:35 +0000},
Doi = {10.1063/1.464838},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {6401-6405},
Title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
Url = {https://doi.org/10.1063/1.464838},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.464838},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464838}}
@article{Applencourt_2014,
Author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
Doi = {10.1063/1.464838},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {6401-6405},
Title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
Url = {https://doi.org/10.1063/1.464838},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.464838},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464838}}
@article{Christiansen_1991,
Author = {P. A. Christiansen},
Date-Modified = {2017-12-06 09:44:01 +0000},
Doi = {10.1063/1.461491},
Journal = {J. Chem. Phys.},
Number = {1},
Pages = {361-363},
Title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
Url = {https://doi.org/10.1063/1.461491},
Volume = {95},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1063/1.461491},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.461491}}
@article{Buendia_2013,
Author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
Date-Modified = {2017-12-06 09:43:40 +0000},
Doi = {https://doi.org/10.1016/j.cplett.2012.12.055},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {Supplement C},
Pages = {12 - 17},
Title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
Url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
Volume = {559},
Year = {2013},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}}
@article{Buendia_2006,
Author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa},
Date-Modified = {2017-12-06 09:43:47 +0000},
Doi = {https://doi.org/10.1016/j.cplett.2006.07.027},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {4},
Pages = {241 - 244},
Title = {Correlated wave functions for the ground state of the atoms Li through Kr},
Url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
Volume = {428},
Year = {2006},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}
@article{Trail_2015,
Author = {J. R. Trail and R. J. Needs},
Date-Modified = {2017-12-06 09:45:39 +0000},
Doi = {10.1063/1.4907589},
Journal = {J. Chem. Phys.},
Number = {6},
Pages = {064110},
Title = {Correlated electron pseudopotentials for 3d-transition metals},
Url = {https://doi.org/10.1063/1.4907589},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4907589},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4907589}}
@article{Mitas_1994,
Author = {L. Mit\'a\v{s}},
Doi = {10.1103/PhysRevA.49.4411},
Issue = {6},
Journal = {Phys. Rev. A},
Month = {Jun},
Numpages = {0},
Pages = {4411--4414},
Publisher = {American Physical Society},
Title = {Quantum Monte Carlo calculation of the Fe atom},
Url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
Volume = {49},
Year = {1994},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevA.49.4411}}
@article{Krogel_2016,
Author = {Krogel, Jaron T. and Santana, Juan A. and Reboredo, Fernando A.},
Date-Modified = {2017-12-06 09:44:15 +0000},
Doi = {10.1103/PhysRevB.93.075143},
Issue = {7},
Journal = {Phys. Rev. B},
Month = {Feb},
Numpages = {10},
Pages = {075143},
Publisher = {American Physical Society},
Title = {Pseudopotentials for quantum Monte Carlo studies of transition metal oxides},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.075143}}
@article{Filippi_2016,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Modified = {2017-12-06 09:44:08 +0000},
Doi = {10.1021/acs.jctc.6b00044},
Journal = {J. Chem. Theory Comput.},
Note = {PMID: 26959751},
Number = {4},
Pages = {1674-1683},
Title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}}
@article{Zhou_2017,
Author = {Zhou, Xiaojun and Wang, Fan},
Date-Modified = {2017-12-06 09:45:09 +0000},
Doi = {10.1002/jcc.24750},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
Number = {11},
Pages = {798--806},
Title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
Url = {http://dx.doi.org/10.1002/jcc.24750},
Volume = {38},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24750}}
@article{Chen_2016,
Author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
Date-Modified = {2017-12-06 09:43:19 +0000},
Doi = {10.1103/PhysRevB.94.220102},
Issue = {22},
Journal = {Phys. Rev. B},
Month = {Dec},
Numpages = {5},
Pages = {220102},
Publisher = {American Physical Society},
Title = {Evidence for stable square ice from quantum Monte Carlo},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.220102}}
@inbook{Mitas_1993,
Author = {L. Mit\'a\v{s}},
Booktitle = {Computer Simulations Studies in Condensed Matter V},
Date-Modified = {2017-12-06 09:44:22 +0000},
Editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
Pages = {94},
Publisher = {Springer, Berlin},
Year = {1993}}
@article{arxiv,
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
Doi = {10.1021/bk-2016-1234.ch002},
Eprint = {arXiv:1607.06742},
Title = {Using CIPSI nodes in diffusion Monte Carlo},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}}
@inbook{Caffarel_2016b,
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
Booktitle = {Recent Progress in Quantum Monte Carlo},
Chapter = {2},
Date-Modified = {2017-12-05 20:09:03 +0000},
Doi = {10.1021/bk-2016-1234.ch002},
Pages = {15-46},
Title = {Using CIPSI Nodes in Diffusion Monte Carlo},
Url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
Year = {2016},
Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}}
@article{Caffarel_2010,
Author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel},
Doi = {10.1063/1.3457364},
Journal = {J. Chem. Phys.},
Number = {4},
Pages = {044111},
Title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
Url = {https://doi.org/10.1063/1.3457364},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3457364},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3457364}}
@article{Caffarel_2005,
Author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s},
Doi = {10.1063/1.2011393},
Journal = {J. Chem. Phys.},
Number = {9},
Pages = {094102},
Title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom},
Url = {https://doi.org/10.1063/1.2011393},
Volume = {123},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2011393},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2011393}}
@article{Luchow_2010,
Author = {L{\"u}chow, Arne and Petz, Rene and Schwarz, Annett},
Date-Added = {2017-10-07 21:01:42 +0000},
Date-Modified = {2017-10-07 21:01:47 +0000},
Doi = {10.1524/zpch.2010.6109},
Issn = {0942-9352},
Journal = {Zeitschrift f{\"u}r Physikalische Chemie},
Month = {Apr},
Number = {3-4},
Pages = {343--355},
Publisher = {Walter de Gruyter GmbH},
Title = {Electron Structure Quantum Monte Carlo},
Url = {http://dx.doi.org/10.1524/zpch.2010.6109},
Volume = {224},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1524/zpch.2010.6109}}
@article{Drowart_1967,
Author = {J. Drowart and A. Pattoret and S. Smoes},
Date-Added = {2017-10-07 20:19:58 +0000},
Date-Modified = {2017-10-07 20:21:42 +0000},
Journal = {Proc. Br. Ceram. Soc.},
Pages = {67−88},
Title = {Mass Spectrometric Studies of the Vaporization of Refractory Compounds},
Volume = {8},
Year = {1967}}
@misc{qmcchem,
Author = {A. Scemama and E. Giner and T. Applencourt and M. Caffarel},
Date-Added = {2017-10-07 12:48:06 +0000},
Date-Modified = {2017-10-07 12:48:06 +0000},
Note = {https://github.com/scemama/qmcchem},
Title = {QMC=Chem},
Year = 2017}
@misc{QP,
Author = {A. Scemama and T. Applencourt and Y. Garniron and E. Giner and G. David and M. Caffarel},
Date-Added = {2017-10-07 12:17:36 +0000},
Date-Modified = {2017-10-07 12:17:36 +0000},
Doi = {10.5281/zenodo.200970},
Month = {Dec},
Note = {\url{https://github.com/LCPQ/quantum_package}},
Publisher = {Zenodo},
Title = {Quantum Package v1.0},
Url = {https://github.com/LCPQ/quantum_package},
Year = {2016},
Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package},
Bdsk-Url-2 = {http://dx.doi.org/10.5281/zenodo.200970}}
@article{Haghighi_Mood_2017,
Author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne},
Doi = {10.1021/acs.jpca.7b05798},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Aug},
Number = {32},
Pages = {6165--6171},
Publisher = {American Chemical Society (ACS)},
Title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS},
Url = {http://dx.doi.org/10.1021/acs.jpca.7b05798},
Volume = {121},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}}
@article{Dzubak_2017,
Author = {Dzubak, Allison L. and Krogel, Jaron T. and Reboredo, Fernando A.},
Doi = {10.1063/1.4991414},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {2},
Pages = {024102},
Publisher = {AIP Publishing},
Title = {Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.4991414},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4991414}}
@article{Doblhoff_Dier_2016,
Author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
Doi = {10.1021/acs.jctc.6b00160},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Jun},
Number = {6},
Pages = {2583--2597},
Publisher = {American Chemical Society (ACS)},
Title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}}
@article{Dubeck__2016,
Author = {Dubeck{\'y}, Mat{\'u}{\v s} and Mit\'a\v{s}, Lubos and Jure{\v c}ka, Petr},
Doi = {10.1021/acs.chemrev.5b00577},
Issn = {1520-6890},
Journal = {Chem. Rev.},
Month = {May},
Number = {9},
Pages = {5188--5215},
Publisher = {American Chemical Society (ACS)},
Title = {Noncovalent Interactions by Quantum Monte Carlo},
Url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577},
Volume = {116},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}}
@article{Melton_2016,
Author = {Melton, Cody A. and Zhu, Minyi and Guo, Shi and Ambrosetti, Alberto and Pederiva, Francesco and Mit\'a\v{s}, Lubos},
Doi = {10.1103/physreva.93.042502},
Issn = {2469-9934},
Journal = {Phys. Rev. A},
Month = {Apr},
Number = {4},
Publisher = {American Physical Society (APS)},
Title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
Url = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreva.93.042502}}
@article{Luchow_2015,
Author = {L{\"u}chow, Arne and Sturm, Alexander and Schulte, Christoph and Haghighi Mood, Kaveh},
Doi = {10.1063/1.4909554},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Feb},
Number = {8},
Pages = {084111},
Publisher = {AIP Publishing},
Title = {Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions},
Url = {http://dx.doi.org/10.1063/1.4909554},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4909554}}
@article{Kannengiesser_2014,
Author = {Kannengie{\ss}er, Raphaela and Klahm, Sebastian and Vinh Lam Nguyen, Ha and L{\"u}chow, Arne and Stahl, Wolfgang},
Doi = {10.1063/1.4901980},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Nov},
Number = {20},
Pages = {204308},
Publisher = {AIP Publishing},
Title = {The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide},
Url = {http://dx.doi.org/10.1063/1.4901980},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4901980}}
@article{Klahm_2014,
Author = {Klahm, Sebastian and L{\"u}chow, Arne},
Doi = {10.1016/j.cplett.2014.03.044},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Apr},
Pages = {7--9},
Publisher = {Elsevier BV},
Title = {Accurate rotational barrier calculations with diffusion quantum Monte Carlo},
Url = {http://dx.doi.org/10.1016/j.cplett.2014.03.044},
Volume = {600},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2014.03.044}}
@article{Wagner_2013,
Author = {Wagner, Lucas K.},
Doi = {10.1002/qua.24526},
Issn = {0020-7608},
Journal = {Int. J. Quantum Chem.},
Month = {Aug},
Number = {2},
Pages = {94--101},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
Url = {http://dx.doi.org/10.1002/qua.24526},
Volume = {114},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24526}}
@article{Li_2013,
Author = {Li, Yan-Ni and Wang, Shengguang and Wang, Tao and Gao, Rui and Geng, Chun-Yu and Li, Yong-Wang and Wang, Jianguo and Jiao, Haijun},
Doi = {10.1002/cphc.201201043},
Issn = {1439-4235},
Journal = {ChemPhysChem},
Month = {Mar},
Number = {6},
Pages = {1182--1189},
Publisher = {Wiley-Blackwell},
Title = {Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/−Clusters},
Url = {http://dx.doi.org/10.1002/cphc.201201043},
Volume = {14},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201201043}}
@article{Austin_2012,
Author = {Austin, Brian M. and Zubarev, Dmitry Yu. and Lester, William A.},
Doi = {10.1021/cr2001564},
Issn = {1520-6890},
Journal = {Chem. Rev.},
Month = {Jan},
Number = {1},
Pages = {263--288},
Publisher = {American Chemical Society (ACS)},
Title = {Quantum Monte Carlo and Related Approaches},
Url = {http://dx.doi.org/10.1021/cr2001564},
Volume = {112},
Year = {2012},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr2001564}}
@article{Petz_2011,
Author = {Petz, Ren{\'e} and L{\"u}chow, Arne},
Doi = {10.1002/cphc.201000942},
Issn = {1439-4235},
Journal = {ChemPhysChem},
Month = {Mar},
Number = {10},
Pages = {2031--2034},
Publisher = {Wiley-Blackwell},
Title = {Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo},
Url = {http://dx.doi.org/10.1002/cphc.201000942},
Volume = {12},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000942}}
@article{Luchow_2011,
Author = {L{\"u}chow, Arne},
Doi = {10.1002/wcms.40},
Issn = {1759-0876},
Journal = {WIREs: Comput. Mol. Sci.},
Month = {Apr},
Number = {3},
Pages = {388--402},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo methods},
Url = {http://dx.doi.org/10.1002/wcms.40},
Volume = {1},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.40}}
@article{Wang_2011,
Author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
Doi = {10.1088/1674-0068/24/01/1-3},
Issn = {2327-2244},
Journal = {Chin. J. Chem. Phys.},
Month = {Feb},
Number = {1},
Pages = {1--3},
Publisher = {AIP Publishing},
Title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
Url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
Volume = {24},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}}
@article{Casula_2010,
Author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
Doi = {10.1063/1.3380831},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {154113},
Publisher = {AIP Publishing},
Title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
Url = {http://dx.doi.org/10.1063/1.3380831},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}}
@article{Nemec_2010,
Author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
Doi = {10.1063/1.3288054},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {3},
Pages = {034111},
Publisher = {AIP Publishing},
Title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules},
Url = {http://dx.doi.org/10.1063/1.3288054},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}}
@article{Casula_2009,
Author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
Doi = {10.1016/j.cplett.2009.07.005},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Aug},
Number = {4-6},
Pages = {255--258},
Publisher = {Elsevier BV},
Title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
Url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
Volume = {477},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}}
@article{Liang_2009,
Author = {Liang, Binyong and Wang, Xuefeng and Andrews, Lester},
Doi = {10.1021/jp900994c},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {May},
Number = {18},
Pages = {5375--5384},
Publisher = {American Chemical Society (ACS)},
Title = {Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules},
Url = {http://dx.doi.org/10.1021/jp900994c},
Volume = {113},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp900994c}}
@article{Burkatzki_2008,
Author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
Doi = {10.1063/1.2987872},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Oct},
Number = {16},
Pages = {164115},
Publisher = {AIP Publishing},
Title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1063/1.2987872},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}}
@article{Bande_2008,
Author = {Bande, Annika and L{\"u}chow, Arne},
Doi = {10.1039/b803571g},
Issn = {1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Number = {23},
Pages = {3371},
Publisher = {Royal Society of Chemistry (RSC)},
Title = {Vanadium oxide compounds with quantum Monte Carlo},
Url = {http://dx.doi.org/10.1039/b803571g},
Volume = {10},
Year = {2008},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/b803571g}}
@article{Burkatzki_2007,
Author = {Burkatzki, M. and Filippi, C. and Dolg, M.},
Doi = {10.1063/1.2741534},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {23},
Pages = {234105},
Publisher = {AIP Publishing},
Title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1063/1.2741534},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2741534}}
@article{Clima_2007,
Author = {Clima, Sergiu and Hendrickx, Marc F.A.},
Doi = {10.1016/j.cplett.2007.01.073},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Mar},
Number = {4-6},
Pages = {341--345},
Publisher = {Elsevier BV},
Title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
Url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073},
Volume = {436},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}
@article{Toulouse_2007,
Author = {Toulouse, Julien and Umrigar, C. J.},
Doi = {10.1063/1.2437215},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Feb},
Number = {8},
Pages = {084102},
Publisher = {AIP Publishing},
Title = {Optimization of quantum Monte Carlo wave functions by energy minimization},
Url = {http://dx.doi.org/10.1063/1.2437215},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2437215}}
@article{Wu_2007,
Author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.},
Doi = {10.1002/jcc.20603},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Month = {Feb},
Number = {3},
Pages = {703--714},
Publisher = {Wiley-Blackwell},
Title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
Url = {http://dx.doi.org/10.1002/jcc.20603},
Volume = {28},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20603}}
@article{Wagner_2007,
Author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
Doi = {10.1063/1.2428294},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {3},
Pages = {034105},
Publisher = {AIP Publishing},
Title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.2428294},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2428294}}
@article{Casula_2006,
Author = {Casula, Michele},
Doi = {10.1103/physrevb.74.161102},
Issn = {1550-235X},
Journal = {Phys. Rev. B},
Month = {Oct},
Number = {16},
Publisher = {American Physical Society (APS)},
Title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
Url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
Volume = {74},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.74.161102}}
@article{Schultz_2005,
Author = {Schultz, Nathan E. and Zhao, Yan and Truhlar, Donald G.},
Doi = {10.1021/jp0539223},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Dec},
Number = {49},
Pages = {11127--11143},
Publisher = {American Chemical Society (ACS)},
Title = {Density Functionals for Inorganometallic and Organometallic Chemistry},
Url = {http://dx.doi.org/10.1021/jp0539223},
Volume = {109},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0539223}}
@article{Diedrich_2005,
Author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan},
Doi = {10.1063/1.1846654},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {2},
Pages = {021101},
Publisher = {AIP Publishing},
Title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls},
Url = {http://dx.doi.org/10.1063/1.1846654},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1846654}}
@article{Takano_2004,
Author = {Takano, Shuro and Yamamoto, Satoshi and Saito, Shuji},
Doi = {10.1016/j.jms.2004.01.003},
Issn = {0022-2852},
Journal = {J. Mol. Spec.},
Month = {Apr},
Number = {2},
Pages = {137--144},
Publisher = {Elsevier BV},
Title = {The microwave spectrum of the FeS radical},
Url = {http://dx.doi.org/10.1016/j.jms.2004.01.003},
Volume = {224},
Year = {2004},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.jms.2004.01.003}}
@article{Wagner_2003,
Author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
Doi = {10.1016/s0009-2614(03)00128-3},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Mar},
Number = {3-4},
Pages = {412--417},
Publisher = {Elsevier BV},
Title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
Url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
Volume = {370},
Year = {2003},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}
@article{Grossman_2002,
Author = {Grossman, Jeffrey C.},
Doi = {10.1063/1.1487829},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {1434--1440},
Publisher = {AIP Publishing},
Title = {Benchmark quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1063/1.1487829},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1487829}}
@article{Manten_2001,
Author = {Manten, Sebastian and L{\"u}chow, Arne},
Doi = {10.1063/1.1394757},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Sep},
Number = {12},
Pages = {5362--5366},
Publisher = {AIP Publishing},
Title = {On the accuracy of the fixed-node diffusion quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1063/1.1394757},
Volume = {115},
Year = {2001},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1394757}}
@article{Noro_2000,
Author = {Noro, Takeshi and Sekiya, Masahiro and Koga, Toshikatsu and Matsuyama, Hisashi},
Doi = {10.1007/s002140000126},
Issn = {1432-2234},
Journal = {Theor. Chem. Acc.},
Month = {Jun},
Number = {2},
Pages = {146--152},
Publisher = {Springer Nature},
Title = {Valence and correlated basis sets for the first-row transition atoms from Sc to Zn},
Url = {http://dx.doi.org/10.1007/s002140000126},
Volume = {104},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140000126}}
@article{Sokolova_2000,
Author = {Sokolova, Svetlana and L{\"u}chow, Arne},
Doi = {10.1016/s0009-2614(00)00276-1},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Apr},
Number = {5-6},
Pages = {421--424},
Publisher = {Elsevier BV},
Title = {An ab initio study of TiC with the diffusion quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1},
Volume = {320},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(00)00276-1}}
@article{Bridgeman_2000,
Author = {Bridgeman, Adam J. and Rothery, Joanne},
Doi = {10.1039/a906523g},
Issn = {1364-5447},
Journal = {J. Chem. Soc. Dalton Trans.},
Number = {2},
Pages = {211--218},
Publisher = {Royal Society of Chemistry (RSC)},
Title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals},
Url = {http://dx.doi.org/10.1039/a906523g},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/a906523g}}
@article{Koga_1999,
Author = {Koga, Toshikatsu and Tatewaki, Hiroshi and Matsuyama, Hisashi and Satoh, Yasuharu},
Doi = {10.1007/s002140050479},
Issn = {1432-2234},
Journal = {Theor. Chem. Acc.},
Month = {Jun},
Number = {1-6},
Pages = {105--111},
Publisher = {Springer Nature},
Title = {Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr},
Url = {http://dx.doi.org/10.1007/s002140050479},
Volume = {102},
Year = {1999},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050479}}
@article{Hubner_1998,
Author = {H{\"u}bner, Olaf and Termath, Volker and Berning, Andreas and Sauer, Joachim},
Doi = {10.1016/s0009-2614(98)00792-1},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Sep},
Number = {1-3},
Pages = {37--44},
Publisher = {Elsevier BV},
Title = {A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS−},
Url = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1},
Volume = {294},
Year = {1998},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(98)00792-1}}
@article{Zhang_1996,
Author = {Zhang, Nan and Hayase, Takasuke and Kawamata, Hiroshi and Nakao, Kojiro and Nakajima, Atsushi and Kaya, Koji},
Doi = {10.1063/1.471048},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {10},
Pages = {3413--3419},
Publisher = {AIP Publishing},
Title = {Photoelectron spectroscopy of iron--sulfur cluster anions},
Url = {http://dx.doi.org/10.1063/1.471048},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.471048}}
@article{Bauschlicher_1995,
Author = {Bauschlicher, Charles W. and Ma\^{i}tre, Philippe},
Doi = {10.1007/s002140050068},
Issn = {0040-5744},
Journal = {Theor. Chem. Acc.},
Number = {2},
Pages = {189},
Publisher = {Springer Nature},
Title = {Theoretical study of the first transition row oxides and sulfides},
Url = {http://dx.doi.org/10.1007/s002140050068},
Volume = {90},
Year = {1995},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050068}}
@article{Nakano_1993b,
Author = {Nakano, Haruyuki},
Date-Modified = {2017-10-07 12:09:28 +0000},
Doi = {10.1063/1.465674},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Nov},
Number = {10},
Pages = {7983--7992},
Publisher = {AIP Publishing},
Title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions},
Url = {http://dx.doi.org/10.1063/1.465674},
Volume = {99},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.465674}}
@article{Schmidt_1993,
Author = {Schmidt, Michael W. and Baldridge, Kim K. and Boatz, Jerry A. and Elbert, Steven T. and Gordon, Mark S. and Jensen, Jan H. and Koseki, Shiro and Matsunaga, Nikita and Nguyen, Kiet A. and Su, Shujun and et al.},
Doi = {10.1002/jcc.540141112},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Month = {Nov},
Number = {11},
Pages = {1347--1363},
Publisher = {Wiley-Blackwell},
Title = {General atomic and molecular electronic structure system},
Url = {http://dx.doi.org/10.1002/jcc.540141112},
Volume = {14},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540141112}}
@article{Nakano_1993a,
Author = {Nakano, Haruyuki},
Date-Modified = {2017-10-07 12:09:36 +0000},
Doi = {10.1016/0009-2614(93)89016-b},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {May},
Number = {4-6},
Pages = {372--378},
Publisher = {Elsevier BV},
Title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning},
Url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
Volume = {207},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}}
@article{Schmidt_1990,
Author = {Schmidt, K. E. and Moskowitz, J. W.},
Doi = {10.1063/1.458750},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Sep},
Number = {6},
Pages = {4172--4178},
Publisher = {AIP Publishing},
Title = {Correlated Monte Carlo wave functions for the atoms He through Ne},
Url = {http://dx.doi.org/10.1063/1.458750},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.458750}}
@article{Reynolds_1982,
Author = {Reynolds, Peter J. and Ceperley, David M. and Alder, Berni J. and Lester, William A.},
Doi = {10.1063/1.443766},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {11},
Pages = {5593--5603},
Publisher = {AIP Publishing},
Title = {Fixed‐node quantum Monte Carlo for moleculesa) b)},
Url = {http://dx.doi.org/10.1063/1.443766},
Volume = {77},
Year = {1982},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.443766}}
@article{Marquart_1963,
Author = {Marquart, J. R. and Berkowitz, J.},
Doi = {10.1063/1.1734242},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {2},
Pages = {283--285},
Publisher = {AIP Publishing},
Title = {Dissociation Energies of Some Metal Sulfides},
Url = {http://dx.doi.org/10.1063/1.1734242},
Volume = {39},
Year = {1963},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1734242}}
@article{Giner_2017b,
Author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.},
Date-Modified = {2017-10-07 12:40:53 +0000},
Doi = {10.1016/j.comptc.2017.03.001},
Issn = {2210-271X},
Journal = {Comput. Theor. Chem.},
Month = {Sep},
Pages = {134--140},
Publisher = {Elsevier BV},
Title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
Url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001},
Volume = {1116},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}}
@article{Garniron_2017b,
Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
Date-Modified = {2017-10-07 12:41:01 +0000},
Doi = {10.1063/1.4992127},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {3},
Pages = {034101},
Publisher = {AIP Publishing},
Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
Url = {http://dx.doi.org/10.1063/1.4992127},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}}
@article{Giner_2017a,
Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
Date-Modified = {2017-10-07 12:40:49 +0000},
Doi = {10.1063/1.4984616},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {22},
Pages = {224108},
Publisher = {AIP Publishing},
Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
Url = {http://dx.doi.org/10.1063/1.4984616},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}}
@article{Garniron_2017a,
Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
Date-Modified = {2017-10-07 12:40:58 +0000},
Doi = {10.1063/1.4980034},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {154107},
Publisher = {AIP Publishing},
Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
Url = {http://dx.doi.org/10.1063/1.4980034},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}}
@article{Scemama_2016,
Author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel},
Doi = {10.1002/jcc.24382},
Issn = {0192-8651},
Journal = {J. Comput. Chem.},
Month = {Jun},
Number = {20},
Pages = {1866--1875},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo with very large multideterminant wavefunctions},
Url = {http://dx.doi.org/10.1002/jcc.24382},
Volume = {37},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24382}}
@article{Caffarel_2016,
Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
Doi = {10.1063/1.4947093},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {151103},
Publisher = {AIP Publishing},
Title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
Url = {http://dx.doi.org/10.1063/1.4947093},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}}
@article{Giner_2016,
Author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.},
Doi = {10.1063/1.4940781},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Feb},
Number = {6},
Pages = {064101},
Publisher = {AIP Publishing},
Title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
Url = {http://dx.doi.org/10.1063/1.4940781},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}}
@article{Giner_2015,
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
Doi = {10.1063/1.4905528},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {4},
Pages = {044115},
Publisher = {AIP Publishing},
Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
Url = {http://dx.doi.org/10.1063/1.4905528},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}}
@article{Scemama_2014,
Author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.},
Doi = {10.1063/1.4903985},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {24},
Pages = {244110},
Publisher = {AIP Publishing},
Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
Url = {http://dx.doi.org/10.1063/1.4903985},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4903985}}
@article{Caffarel_2014,
Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Doi = {10.1021/ct5004252},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Dec},
Number = {12},
Pages = {5286--5296},
Publisher = {American Chemical Society (ACS)},
Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule},
Url = {http://dx.doi.org/10.1021/ct5004252},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}}
@article{Giner_2013,
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
Doi = {10.1139/cjc-2013-0017},
Issn = {1480-3291},
Journal = {Can. J. Chem.},
Month = {Sep},
Number = {9},
Pages = {879--885},
Publisher = {Canadian Science Publishing},
Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1139/cjc-2013-0017},
Volume = {91},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}
@article{Scemama_2013,
Author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William},
Doi = {10.1002/jcc.23216},
Issn = {0192-8651},
Journal = {J. Comput. Chem.},
Month = {Jan},
Number = {11},
Pages = {938--951},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond},
Url = {http://dx.doi.org/10.1002/jcc.23216},
Volume = {34},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23216}}
@article{Scemama_2011,
Author = {Scemama, Anthony and Caffarel, Michel and Chaudret, Robin and Piquemal, Jean-Philip},
Doi = {10.1021/ct1005938},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {3},
Pages = {618--624},
Publisher = {American Chemical Society (ACS)},
Title = {Electron Pair Localization Function (EPLF) for Density Functional Theory andab InitioWave Function-Based Methods: A New Tool for Chemical Interpretation},
Url = {http://dx.doi.org/10.1021/ct1005938},
Volume = {7},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct1005938}}
@article{Caffarel_2009,
Author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Doi = {10.1007/s00214-009-0713-y},
Issn = {1432-2234},
Journal = {Theor. Chem. Acc.},
Month = {Dec},
Number = {3-4},
Pages = {275--287},
Publisher = {Springer Nature},
Title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
Url = {http://dx.doi.org/10.1007/s00214-009-0713-y},
Volume = {126},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}}
@article{Berge_s_2008,
Author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof},
Doi = {10.1021/jp711944v},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Jul},
Number = {30},
Pages = {7015--7026},
Publisher = {American Chemical Society (ACS)},
Title = {Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the*OH Attack: ab Initio and DFT Calculations vs Experiment},
Url = {http://dx.doi.org/10.1021/jp711944v},
Volume = {112},
Year = {2008},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp711944v}}
@article{Caffarel_2007,
Author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Doi = {10.1103/physrevlett.99.153001},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Oct},
Number = {15},
Publisher = {American Physical Society (APS)},
Title = {Multireference Quantum Monte Carlo Study of theO4Molecule},
Url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
Volume = {99},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}}
@article{Assaraf_2007,
Author = {Assaraf, Roland and Caffarel, Michel and Scemama, Anthony},
Doi = {10.1103/physreve.75.035701},
Issn = {1550-2376},
Journal = {Phys. Rev. E},
Month = {Mar},
Number = {3},
Publisher = {American Physical Society (APS)},
Title = {Improved Monte Carlo estimators for the one-body density},
Url = {http://dx.doi.org/10.1103/PhysRevE.75.035701},
Volume = {75},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.75.035701},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreve.75.035701}}
@article{Scemama_2006b,
Author = {Scemama, Anthony and Caffarel, Michel and Savin, Andreas},
Date-Modified = {2017-10-07 12:40:29 +0000},
Doi = {10.1002/jcc.20526},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Number = {1},
Pages = {442--454},
Publisher = {Wiley-Blackwell},
Title = {Maximum probability domains from Quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1002/jcc.20526},
Volume = {28},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20526}}
@article{Scemama_2006a,
Author = {Scemama, Anthony and Leli{\`e}vre, Tony and Stoltz, Gabriel and Canc{\`e}s, Eric and Caffarel, Michel},
Date-Modified = {2017-10-07 12:40:25 +0000},
Doi = {10.1063/1.2354490},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Sep},
Number = {11},
Pages = {114105},
Publisher = {AIP Publishing},
Title = {An efficient sampling algorithm for variational Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.2354490},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2354490}}
@article{Scemama_2006c,
Author = {Scemama, Anthony and Filippi, Claudia},
Date-Modified = {2017-10-07 12:40:34 +0000},
Doi = {10.1103/physrevb.73.241101},
Issn = {1550-235X},
Journal = {Phys. Rev. B},
Month = {Jun},
Number = {24},
Publisher = {American Physical Society (APS)},
Title = {Simple and efficient approach to the optimization of correlated wave functions},
Url = {http://dx.doi.org/10.1103/PhysRevB.73.241101},
Volume = {73},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.73.241101},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.73.241101}}
@article{Scemama_2004,
Author = {Scemama, Anthony and Chaquin, Patrick and Caffarel, Michel},
Doi = {10.1063/1.1765098},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {1725--1735},
Publisher = {AIP Publishing},
Title = {Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data},
Url = {http://dx.doi.org/10.1063/1.1765098},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1765098}}
@article{Assaraf_2000,
Author = {Assaraf, Roland and Caffarel, Michel and Khelif, Anatole},
Doi = {10.1103/physreve.61.4566},
Issn = {1095-3787},
Journal = {Phys. Rev. E},
Month = {Apr},
Number = {4},
Pages = {4566--4575},
Publisher = {American Physical Society (APS)},
Title = {Diffusion Monte Carlo methods with a fixed number of walkers},
Url = {http://dx.doi.org/10.1103/PhysRevE.61.4566},
Volume = {61},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.61.4566},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreve.61.4566}}
@article{Matthew_2017,
Author = {Matthew, Daniel J. and Tieu, Erick and Morse, Michael D.},
Doi = {10.1063/1.4979679},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {14},
Pages = {144310},
Publisher = {AIP Publishing},
Title = {Determination of the bond dissociation energies of FeX and NiX (X = C, S, Se)},
Url = {http://dx.doi.org/10.1063/1.4979679},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4979679}}
@article{Xiao_2016,
Author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
Doi = {10.1016/j.cej.2016.05.068},
Issn = {1385-8947},
Journal = {Chem. Eng. J.},
Month = {Dec},
Pages = {251--259},
Publisher = {Elsevier BV},
Title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
Url = {http://dx.doi.org/10.1016/j.cej.2016.05.068},
Volume = {306},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cej.2016.05.068}}
@article{Crack_2014,
Author = {Crack, Jason C. and Green, Jeffrey and Thomson, Andrew J. and Brun, Nick E. Le},
Doi = {10.1021/ar5002507},
Issn = {1520-4898},
Journal = {Acc. Chem. Res.},
Month = {Oct},
Number = {10},
Pages = {3196--3205},
Publisher = {American Chemical Society (ACS)},
Title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
Url = {http://dx.doi.org/10.1021/ar5002507},
Volume = {47},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar5002507}}
@article{Stiefel_1996,
Author = {Stiefel, Edward I.},
Doi = {10.1021/bk-1996-0653.ch001},
Isbn = {0841216029},
Issn = {1947-5918},
Journal = {Trans. Metal Sulfur Chem.},
Month = {Nov},
Pages = {2--38},
Publisher = {American Chemical Society},
Title = {Transition Metal Sulfur Chemistry: Biological and Industrial Significance and Key Trends},
Url = {http://dx.doi.org/10.1021/bk-1996-0653.ch001},
Year = {1996},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/bk-1996-0653.ch001}}
@article{Lee_2011,
Author = {Lee, R. M. and Conduit, G. J. and Nemec, N. and L{\'o}pez R{\'\i}os, P. and Drummond, N. D.},
Date-Modified = {2018-01-14 20:03:34 +0000},
Doi = {10.1103/physreve.83.066706},
Issn = {1550-2376},
Journal = {Phys. Rev. E},
Month = {Jun},
Number = {6},
Pages = {066706},
Publisher = {American Physical Society (APS)},
Title = {Strategies for improving the efficiency of quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1103/PhysRevE.83.066706},
Volume = {83},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.83.066706},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreve.83.066706}}
@article{Holmes_2017,
Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
Doi = {10.1063/1.4998614},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Oct},
Number = {16},
Pages = {164111},
Publisher = {AIP Publishing},
Title = {Excited states using semistochastic heat-bath configuration interaction},
Url = {http://dx.doi.org/10.1063/1.4998614},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}}
@article{Huron_1973,
Author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
Doi = {10.1063/1.1679199},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {12},
Pages = {5745--5759},
Publisher = {AIP Publishing},
Title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions},
Url = {http://dx.doi.org/10.1063/1.1679199},
Volume = {58},
Year = {1973},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1679199}}
@article{Evangelisti_1983,
Author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul},
Doi = {10.1016/0301-0104(83)85011-3},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Month = {Feb},
Number = {1},
Pages = {91--102},
Publisher = {Elsevier BV},
Title = {Convergence of an improved CIPSI algorithm},
Url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3},
Volume = {75},
Year = {1983},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}}
@article{Bender_1969,
Author = {Bender, Charles F. and Davidson, Ernest R.},
Doi = {10.1103/physrev.183.23},
Issn = {0031-899X},
Journal = {Phys. Rev.},
Month = {Jul},
Number = {1},
Pages = {23--30},
Publisher = {American Physical Society (APS)},
Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
Url = {http://dx.doi.org/10.1103/physrev.183.23},
Volume = {183},
Year = {1969},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}}
@article{Whitten_1969,
Author = {Whitten, J. L. and Hackmeyer, Melvyn},
Doi = {10.1063/1.1671985},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {12},
Pages = {5584--5596},
Publisher = {AIP Publishing},
Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
Url = {http://dx.doi.org/10.1063/1.1671985},
Volume = {51},
Year = {1969},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}}
@article{Holmes_2016,
Author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
Doi = {10.1021/acs.jctc.6b00407},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Aug},
Number = {8},
Pages = {3674--3680},
Publisher = {American Chemical Society (ACS)},
Title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b00407},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00407}}
@article{Sharma_2017,
Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
Doi = {10.1021/acs.jctc.6b01028},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {4},
Pages = {1595--1604},
Publisher = {American Chemical Society (ACS)},
Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}}
@article{Mitas_1991,
Author = {Lubo{\v{s}} Mit{\'{a}}{\v{s}} and Eric L. Shirley and David M. Ceperley},
Doi = {10.1063/1.460849},
Journal = {J. Chem. Phys.},
Month = {sep},
Number = {5},
Pages = {3467--3475},
Publisher = {{AIP} Publishing},
Title = {Nonlocal pseudopotentials and diffusion Monte Carlo},
Url = {https://doi.org/10.1063%2F1.460849},
Volume = {95},
Year = 1991,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.460849},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.460849}}
@article{Fahy_1990,
Author = {Fahy, S. and Wang, X. W. and Louie, Steven G.},
Doi = {10.1103/PhysRevB.42.3503},
Journal = {Phys. Rev. B},
Month = aug,
Number = {6},
Pages = {3503--3522},
Shorttitle = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids},
Timestamp = {2017-11-16T10:54:00Z},
Title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
Volume = {42},
Year = {1990},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.42.3503}}
@article{Hammond_1987,
Author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester},
Doi = {10.1063/1.453345},
Journal = {J. Chem. Phys.},
Month = {jul},
Number = {2},
Pages = {1130--1136},
Publisher = {{AIP} Publishing},
Title = {Valence quantum Monte Carlo with ab initio effective core potentials},
Url = {https://doi.org/10.1063%2F1.453345},
Volume = {87},
Year = 1987,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.453345},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.453345}}
@article{Umrigar_2007,
Author = {Umrigar, C. J. and Toulouse, Julien and Filippi, Claudia and Sorella, S. and Hennig, R. G.},
Date-Modified = {2018-05-19 17:57:43 +0000},
Doi = {10.1103/physrevlett.98.110201},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Mar},
Number = {11},
Pages = {110201},
Publisher = {American Physical Society (APS)},
Title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
Url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
Volume = {98},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.98.110201}}
@article{Umrigar_2005,
Author = {Umrigar, C. J. and Filippi, Claudia},
Date-Modified = {2018-05-19 17:57:53 +0000},
Doi = {10.1103/physrevlett.94.150201},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Apr},
Number = {15},
Pages = {150201},
Publisher = {American Physical Society (APS)},
Title = {Energy and Variance Optimization of Many-Body Wave Functions},
Url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
Volume = {94},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.94.150201}}
@article{Tubman_2016,
Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
Doi = {10.1063/1.4955109},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {044112},
Publisher = {AIP Publishing},
Title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1063/1.4955109},
Volume = {145},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}}
@article{Per_2017,
Author = {Per, Manolo C. and Cleland, Deidre M.},
Doi = {10.1063/1.4981527},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {16},
Pages = {164101},
Publisher = {AIP Publishing},
Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.4981527},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}}
@article{Evangelista_2014,
Author = {Evangelista, Francesco A.},
Doi = {10.1063/1.4869192},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {12},
Pages = {124114},
Publisher = {AIP Publishing},
Title = {Adaptive multiconfigurational wave functions},
Url = {http://dx.doi.org/10.1063/1.4869192},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}}
@article{Liu_2016,
Author = {Liu, Wenjian and Hoffmann, Mark R.},
Doi = {10.1021/acs.jctc.5b01099},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {3},
Pages = {1169--1178},
Publisher = {American Chemical Society (ACS)},
Title = {iCI: Iterative CI toward full CI},
Url = {http://dx.doi.org/10.1021/acs.jctc.5b01099},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b01099}}
Reference in New Issue Copy Permalink