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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2019-09-19 14:59:09 +0200
%% Saved with string encoding Unicode (UTF-8)
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Date-Added = {2019-09-19 14:56:02 +0200},
Date-Modified = {2019-09-19 14:59:06 +0200},
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Date-Added = {2019-07-01 13:58:30 +0200},
Date-Modified = {2019-07-01 13:59:12 +0200},
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Date-Added = {2019-07-01 13:57:45 +0200},
Date-Modified = {2019-07-01 14:00:29 +0200},
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Title = {Chemically accurate 0-0 energies with not-so-accurate excited state geometries},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}
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Date-Added = {2019-07-01 09:23:27 +0200},
Date-Modified = {2019-08-01 12:06:46 +0200},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4935374}}
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Date-Added = {2019-05-28 22:50:09 +0200},
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Author = {C. W. Bauschlicher and P. R. Taylor},
Date-Added = {2019-05-28 22:46:11 +0200},
Date-Modified = {2019-08-01 12:14:48 +0200},
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Volume = {85},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1063/1.451431}}
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Author = {{H. F. Schaeffer III}},
Date-Added = {2019-05-28 22:42:40 +0200},
Date-Modified = {2019-08-01 12:14:24 +0200},
Doi = {10.1126/science.231.4742.1100},
Journal = {Science},
Pages = {1100-1107},
Title = {Methylene: A paradigm for computational quantum chemistry},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1126/science.231.4742.1100}}
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Date-Added = {2019-05-28 13:34:13 +0200},
Date-Modified = {2019-05-28 13:35:03 +0200},
Doi = {https://doi.org/10.1016/S0166-1280(97)90277-3},
Issn = {0166-1280},
Journal = {J. Mol. Struct. (THEOCHEM)},
Keywords = {Ammonia, Spectra, Heat of formation, Properties, Correlation effects},
Pages = {157--168},
Title = {Ammonia: The Prototypical Lone Pair Molecule},
Url = {http://www.sciencedirect.com/science/article/pii/S0166128097902773},
Volume = {400},
Year = {1997},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128097902773},
Bdsk-Url-2 = {https://doi.org/10.1016/S0166-1280(97)90277-3}}
@article{SchGoe-JCTC-17,
Author = {Schwabe, Tobias and Goerigk, Lars},
Date-Added = {2019-05-28 13:33:10 +0200},
Date-Modified = {2019-08-01 12:07:31 +0200},
Doi = {10.1021/acs.jctc.7b00386},
Journal = {J. Chem. Theory Comput.},
Number = {9},
Pages = {4307--4323},
Title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}}
@article{RubSerMer-JCP-08,
Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n},
Date-Added = {2019-05-28 12:21:04 +0200},
Date-Modified = {2019-08-01 12:08:44 +0200},
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},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}}
@article{LiPal-JCP-11,
Author = {Xiangzhu Li and Josef Paldus},
Date-Added = {2019-05-28 12:20:10 +0200},
Date-Modified = {2019-08-01 12:09:03 +0200},
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},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}}
@article{CaiTozRei-JCP-00,
Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
Date-Added = {2019-05-28 12:19:14 +0200},
Date-Modified = {2019-08-01 12:08:23 +0200},
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},
Volume = {113},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}
@article{PurZhaKra-JCP-09,
Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
Date-Added = {2019-05-28 12:00:39 +0200},
Date-Modified = {2019-05-28 12:00:56 +0200},
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{Var-JCP-08,
Author = {Varandas, A. J. C.},
Date-Added = {2019-05-28 11:58:55 +0200},
Date-Modified = {2019-05-28 11:59:09 +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{VarRoc-PTRSMPES-18,
Author = {Varandas, A. J. C. and Rocha, C. M. R.},
Date-Added = {2019-05-28 11:58:55 +0200},
Date-Modified = {2019-05-28 11:59:35 +0200},
Doi = {10.1098/rsta.2017.0145},
File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =2−4) c.pdf},
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Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.},
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Month = mar,
Number = {2115},
Pages = {20170145},
Shorttitle = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4)},
Title = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4): Current Status},
Volume = {376},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2017.0145}}
@article{SokCha-JCP-16,
Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic},
Date-Added = {2019-05-28 11:57:29 +0200},
Date-Modified = {2019-05-28 11:58:02 +0200},
Doi = {10.1063/1.4941606},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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Title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory},
Volume = {144},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4941606}}
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Author = {Sharma, Sandeep},
Date-Added = {2019-05-28 11:56:29 +0200},
Date-Modified = {2019-05-28 11:56:44 +0200},
Doi = {10.1063/1.4905237},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
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Title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer},
Volume = {142},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4905237}}
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Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2019-05-28 11:54:44 +0200},
Date-Modified = {2019-05-28 11:55:26 +0200},
Doi = {10.1063/1.1804498},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {9211-9219},
Shorttitle = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma$g}}+, {{B 1$\Delta$g}}, and {{B}}${'}$ {{1$\Sigma$g}}+ States of {{C2}}},
Title = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma_g^+$}}, {{B 1$\Delta_g$}}, and {{B}}${'}$ {{1$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Challenge for Approximate Methods},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1804498}}
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Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2019-05-28 11:54:44 +0200},
Date-Modified = {2019-05-28 11:55:38 +0200},
Doi = {10.1016/j.cplett.2005.06.107},
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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}}
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Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
Date-Added = {2019-05-28 11:53:10 +0200},
Date-Modified = {2019-05-28 11:53:28 +0200},
Doi = {10.1080/00268976.2012.689872},
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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}}
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Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:24 +0200},
Doi = {10.1063/1.2889385},
Journal = {J. Chem. Phys.},
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Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
Volume = 128,
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2889385}}
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Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:05 +0200},
Doi = {10.1080/00268970903549047},
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,
Bdsk-Url-1 = {https://doi.org/10.1080/00268970903549047}}
@article{SilSchSauThi-JCP-10,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:45 +0200},
Doi = {10.1063/1.3499598},
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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,
Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}}
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Author = {C. Angeli},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:39:34 +0200},
Doi = {10.1002/jcc.21155},
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Pages = {1319--1333},
Title = {On the Nature of the $\pi \rightarrow \pi^*$ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21155}}
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Author = {Angeli, Celestino},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:38:19 +0200},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {2436-2447},
Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
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Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:39:00 +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}}
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Author = {{Serrano-Andr\'es}, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.},
Date-Added = {2019-05-28 11:37:39 +0200},
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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}}
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Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:38:07 +0200},
Doi = {10.1021/jp014123x},
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,
Bdsk-Url-1 = {https://doi.org/10.1021/jp014123x}}
@article{BarPaiLis-JCP-04,
Author = {M. Barbatti and J. Paier and H. Lischka},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:36:03 +0200},
Doi = {10.1063/1.1807378},
Journal = {J. Chem. Phys.},
Pages = {11614},
Title = {Photochemistry Of Ethylene: A Multireference Configuration Interaction Investigation Of The Excited-State Energy Surfaces},
Volume = {121},
Year = {20004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1807378}}
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Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:33:45 +0200},
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}}
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Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:34:05 +0200},
Doi = {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},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}}
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