1522 lines
66 KiB
BibTeX
1522 lines
66 KiB
BibTeX
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%% Created for Pierre-Francois Loos at 2019-11-06 20:54:53 +0100
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%% Saved with string encoding Unicode (UTF-8)
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@string{acie = {Angew. Chem. Int. Ed. Engl.}}
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@string{acr = {Acc. Chem. Res.}}
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@string{acsnano = {ACS Nano}}
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@string{ccr = {Coord. Chem. Rev.}}
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@string{cp = {Chem. Phys.}}
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@string{cpc = {ChemPhysChem}}
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@string{cpl = {Chem. Phys. Lett.}}
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@string{cr = {Chem. Rev.}}
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@string{dp = {Dyes Pigm.}}
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@string{faraday = {J. Chem. Soc. Faraday Trans.}}
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@string{ic = {Inorg. Chem.}}
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@string{ijqc = {Int. J. Quantum Chem.}}
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@string{jacs = {J. Am. Chem. Soc.}}
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@string{jcc = {J. Comput. Chem.}}
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@string{jcp = {J. Chem. Phys.}}
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@string{jctc = {J. Chem. Theory Comput.}}
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@string{jm = {J. Mol. Struct.}}
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@string{joc = {J. Org. Chem.}}
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@string{jpc = {J. Phys. Chem.}}
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@string{jpca = {J. Phys. Chem. A}}
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@string{jpcb = {J. Phys. Chem. B}}
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@string{jpcc = {J. Phys. Chem. C}}
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@string{jpl = {J. Phys. Chem. Lett.}}
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||
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@string{jppa = {J. Photochem. Photobiol. A: Chem.}}
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@string{jppc = {J. Photochem. Photobiol. C: Photochem. Rev.}}
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@string{ol = {Org. Lett.}}
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@string{pccp = {Phys. Chem. Chem. Phys.}}
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@string{pnas = {Proc. Natl. Acad. Sci. USA}}
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@string{pra = {Phys. Rev. A}}
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@string{prb = {Phys. Rev. B}}
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@string{prc = {Phys. Rev. C}}
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@string{prl = {Phys. Rev. Lett.}}
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@string{sm = {Synth. Met.}}
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@string{tca = {Theor. Chem. Acc.}}
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||
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||
@string{tet = {Tetrahedron}}
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@string{tetlet = {Tetrahedron Lett.}}
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@string{theo = {J. Mol. Struct. (THEOCHEM)}}
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Address = {Berlin, Heidelberg},
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Author = {Maitra, Neepa T.},
|
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Booktitle = {Fundamentals of Time-Dependent Density Functional Theory},
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Date-Added = {2019-11-06 20:54:06 +0100},
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||
Date-Modified = {2019-11-06 20:54:10 +0100},
|
||
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}}
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||
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@article{Mai04,
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Author = {Maitra, Neepa T. and Zhang, Fan and Cave, Robert J. and Burke, Kieron},
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Date-Added = {2019-11-06 20:53:34 +0100},
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Date-Modified = {2019-11-06 20:53:39 +0100},
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Doi = {10.1063/1.1651060},
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File = {/Users/loos/Zotero/storage/KQFDU7KL/Maitra et al. - 2004 - Double excitations within time-dependent density f.pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = apr,
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Number = {13},
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Pages = {5932-5937},
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Title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response},
|
||
Volume = {120},
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Year = {2004},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1651060}}
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@article{Eli11,
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Abstract = {The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double-excitation character. We discuss how double-excitations are at the root of some of the most challenging problems for \{TDDFT\} today. We then present new results for (i) the calculation of autoionizing resonances in the helium atom, (ii) understanding the nature of the double excitations appearing in the quadratic response function, and (iii) retrieving double-excitations through a real-time semiclassical approach to correlation in a model quantum dot. },
|
||
Author = {Peter Elliott and Sharma Goldson and Chris Canahui and Neepa T. Maitra},
|
||
Date-Added = {2019-11-06 20:52:35 +0100},
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Date-Modified = {2019-11-06 20:52:35 +0100},
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||
Doi = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020},
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Issn = {0301-0104},
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Journal = {Chem. Phys.},
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Keywords = {Adiabatic approximation},
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||
Number = {1},
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Pages = {110--119},
|
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Title = {Perspectives on double-excitations in \{TDDFT\}},
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||
Url = {http://www.sciencedirect.com/science/article/pii/S0301010411000966},
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||
Volume = {391},
|
||
Year = {2011},
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||
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010411000966},
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||
Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020}}
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@inbook{Cas95,
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Address = {Singapore},
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Author = {Casida, M. E.},
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Date-Added = {2019-11-06 20:50:07 +0100},
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Date-Modified = {2019-11-06 20:50:07 +0100},
|
||
Editor = {D. P. Chong},
|
||
Pages = {155--192},
|
||
Publisher = {World Scientific},
|
||
Series = {Recent Advances in Density Functional Methods},
|
||
Title = {Time-Dependent Density-Functional Response Theory for Molecules},
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Volume = {1},
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Year = 1995}
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@article{Wat96,
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Author = {John D. Watts and Rodney J. Bartlett},
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Date-Added = {2019-11-03 21:54:08 +0100},
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Date-Modified = {2019-11-03 21:54:08 +0100},
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Doi = {https://doi.org/10.1016/0009-2614(96)00708-7},
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Issn = {0009-2614},
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Journal = {Chem. Phys. Lett.},
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Number = {5},
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Pages = {581--588},
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Title = {Iterative and Non-Iterative Triple Excitation Corrections in Coupled-Cluster Methods for Excited Electronic States: the EOM-CCSDT-3 and EOM-CCSD($\tilde{T}$) Methods},
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Url = {http://www.sciencedirect.com/science/article/pii/0009261496007087},
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Volume = {258},
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Year = {1996},
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Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261496007087},
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Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(96)00708-7}}
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@article{Chr77,
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Author = {Christiansen, P. A. and McCullough, E. A.},
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Date-Added = {2019-11-03 21:52:57 +0100},
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Date-Modified = {2019-11-03 21:52:57 +0100},
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Journal = JCP,
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Year = 1977}
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@article{Noo97,
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Author = {Marcel Nooijen and Rodney J. Bartlett},
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Date-Added = {2019-11-03 21:50:58 +0100},
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Date-Modified = {2019-11-03 21:50:58 +0100},
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Doi = {10.1063/1.474000},
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Eprint = {https://doi.org/10.1063/1.474000},
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Journal = {J. Chem. Phys.},
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Number = {15},
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Pages = {6441-6448},
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Title = {A New Method for Excited States: Similarity Transformed Equation-Of-Motion Coupled-Cluster Theory},
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Url = {https://doi.org/10.1063/1.474000},
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Volume = {106},
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Year = {1997},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.474000}}
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@article{Str88,
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Author = {Strinati, G.},
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Date-Added = {2019-11-03 20:52:10 +0100},
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Date-Modified = {2019-11-03 20:52:16 +0100},
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Doi = {10.1007/BF02725962},
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Issn = {1826-9850},
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Journal = {Riv. Nuovo Cimento},
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Language = {en},
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Month = dec,
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Number = {12},
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Pages = {1--86},
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Title = {Application of the {{Green}}'s Functions Method to the Study of the Optical Properties of Semiconductors},
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Volume = {11},
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Year = {1988},
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Bdsk-Url-1 = {https://dx.doi.org/10.1007/BF02725962}}
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Author = {Hedin, Lars},
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Date-Added = {2019-11-03 20:50:54 +0100},
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Date-Modified = {2019-11-03 20:51:00 +0100},
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||
Doi = {10.1103/PhysRev.139.A796},
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File = {/Users/loos/Zotero/storage/ZGMCVKPC/Hedin_1965.pdf},
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Journal = {Phys. Rev.},
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Number = {3A},
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Pages = {A796},
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Title = {New Method for Calculating the One-Particle {{Green}}'s Function with Application to the Electron-Gas Problem},
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Volume = {139},
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Year = {1965},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.139.A796}}
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Author = {Curtiss, L. A. and Raghavachari, K. and Referm, P. C. and Pople, J. A.},
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Date-Added = {2019-11-03 14:35:45 +0100},
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Date-Modified = {2019-11-03 14:36:44 +0100},
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Journal = JCP,
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Pages = {1063},
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Title = {Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation},
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Year = 1997}
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@article{Gar19,
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Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
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Date-Added = {2019-11-03 13:55:48 +0100},
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Doi = {10.1021/acs.jctc.9b00176},
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Journal = {J. Chem. Theory Comput.},
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Pages = {3591},
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Title = {Quantum Package 2.0: A Open-Source Determinant-Driven Suite Of Programs},
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Volume = {15},
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Year = {2019},
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||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}}
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||
@article{Jac17b,
|
||
Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
|
||
Date-Added = {2019-11-02 22:36:00 +0100},
|
||
Date-Modified = {2019-11-02 22:36:00 +0100},
|
||
Doi = {10.1021/acs.jpclett.7b00381},
|
||
Eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b00381},
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||
Journal = {J. Phys. Chem. Lett.},
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||
Number = {7},
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||
Pages = {1524--1529},
|
||
Title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD},
|
||
Url = {http://dx.doi.org/10.1021/acs.jpclett.7b00381},
|
||
Volume = {8},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}}
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||
|
||
@article{Jac17a,
|
||
Author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier},
|
||
Date-Added = {2019-11-02 22:36:00 +0100},
|
||
Date-Modified = {2019-11-02 22:36:00 +0100},
|
||
Doi = {10.1021/acs.jctc.6b01169},
|
||
Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b01169},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Number = {2},
|
||
Pages = {767--783},
|
||
Title = {Benchmark of Bethe-Salpeter for Triplet Excited-States},
|
||
Url = {http://dx.doi.org/10.1021/acs.jctc.6b01169},
|
||
Volume = {13},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01169}}
|
||
|
||
@article{Jac16,
|
||
Author = {D. Jacquemin and I. Duchemin and X. Blase},
|
||
Date-Added = {2019-11-02 22:34:05 +0100},
|
||
Date-Modified = {2019-11-02 22:34:11 +0100},
|
||
Doi = {10.1080/00268976.2015.1119901},
|
||
Journal = {Mol. Phys.},
|
||
Pages = {957},
|
||
Title = {Assessment Of The Convergence Of Partially Self-Consistent {{BSE/GW}} Calculations},
|
||
Volume = {114},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1119901}}
|
||
|
||
@article{Gui18,
|
||
Abstract = {The performance of the Bethe-Salpeter equation (BSE) approach for the first-principles computation of singlet and triplet excitation energies of small organic, closed-shell molecules has been assessed with respect to the quasiparticle energies used on input, obtained at various levels of GW theory. In the corresponding GW computations, quasiparticle energies have been computed for all orbital levels by means of using full spectral functions. The assessment reveals that, for valence excited states, quasiparticle energies obtained at the levels of eigenvalue-only self-consistent (evGW) or quasiparticle self-consistent theory (qsGW) are required to obtain results of comparable accuracy as in timedependent density-functional theory (TDDFT) using a hybrid functional such as PBE0. In contrast to TDDFT, however, the BSE approach performs well not only for valence excited states but also for excited states with Rydberg or charge-transfer character. To demonstrate the applicability of the BSE approach, computation times are reported for a set of aromatic hydrocarbons. Furthermore, examples of computations of ordinary photoabsorption and electronic circular dichroism spectra are presented for (C60)2 and C84, respectively.},
|
||
Author = {Gui, Xin and Holzer, Christof and Klopper, Wim},
|
||
Date-Added = {2019-11-02 22:32:52 +0100},
|
||
Date-Modified = {2019-11-02 22:33:00 +0100},
|
||
Doi = {10.1021/acs.jctc.8b00014},
|
||
File = {/Users/loos/Zotero/storage/IUX26JSD/Gui et al. - 2018 - Accuracy Assessment of iGWi Starting Points f.pdf},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = apr,
|
||
Number = {4},
|
||
Pages = {2127-2136},
|
||
Title = {Accuracy {{Assessment}} of {{{\emph{GW}}}} {{Starting Points}} for {{Calculating Molecular Excitation Energies Using}} the {{Bethe}}\textendash{{Salpeter Formalism}}},
|
||
Volume = {14},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00014}}
|
||
|
||
@article{Bla18,
|
||
Abstract = {We review the many-body Green{'}s function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems. We emphasize in particular its similarities and differences with time-dependent density functional theory (TD-DFT){,} both methods sharing the same formal O(N4) computing time scaling with system size. By comparison with higher level wavefunction based methods and experimental results{,} the advantages of BSE over TD-DFT are presented{,} including an accurate description of charge-transfer states and an improved accuracy for the challenging cyanine dyes. We further discuss the models that have been developed for including environmental effects. Finally{,} we summarize the challenges to be faced so that BSE reaches the same popularity as TD-DFT.},
|
||
Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
|
||
Date-Added = {2019-11-02 22:20:14 +0100},
|
||
Date-Modified = {2019-11-02 22:20:14 +0100},
|
||
Doi = {10.1039/C7CS00049A},
|
||
Journal = {Chem. Soc. Rev.},
|
||
Pages = {1022--1043},
|
||
Publisher = {The Royal Society of Chemistry},
|
||
Title = {The Bethe-Salpeter Equation in Chemistry: Relations with TD-DFT{,} Applications and Challenges},
|
||
Url = {http://dx.doi.org/10.1039/C7CS00049A},
|
||
Volume = {47},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}}
|
||
|
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@article{Hir04,
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Author = {Hirata, S.},
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Date-Added = {2019-11-02 18:19:16 +0100},
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Date-Modified = {2019-11-02 18:19:16 +0100},
|
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Journal = JCP,
|
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Pages = {51--59},
|
||
Title = {Higher-Order Equation-of-Motion Coupled-Cluster Methods},
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Volume = 121,
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Year = 2004}
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@article{Loo20,
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Author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin},
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Date-Added = {2019-11-01 22:39:34 +0100},
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Date-Modified = {2019-11-01 22:40:43 +0100},
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Journal = {J. Chem. Theory Comput.},
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Pages = {submitted},
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||
Title = {Highly-Accurate Reference Excitation Energies and Benchmarks: Medium Size Molecules},
|
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Year = {2020}}
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@article{Kan17,
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Author = {K{\'a}nn{\'a}r, D{\'a}niel and Tajti, Attila and Szalay, P{\'e}ter G.},
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Date-Modified = {2019-11-01 17:00:12 +0100},
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Doi = {10.1021/acs.jctc.6b00875},
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Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00875},
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Journal = {J. Chem. Theory Comput.},
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Number = {1},
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Pages = {202--209},
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Title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets},
|
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Url = {http://dx.doi.org/10.1021/acs.jctc.6b00875},
|
||
Volume = {13},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}}
|
||
|
||
@article{Kan14,
|
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Author = {K{\'a}nn{\'a}r, D{\'a}niel and Szalay, P{\'e}ter G.},
|
||
Date-Added = {2019-11-01 17:00:12 +0100},
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Date-Modified = {2019-11-01 17:00:12 +0100},
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Doi = {10.1021/ct500495n},
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Eprint = {http://dx.doi.org/10.1021/ct500495n},
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Journal = {J. Chem. Theory Comput.},
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Number = {9},
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Pages = {3757-3765},
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Title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States},
|
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Url = {http://dx.doi.org/10.1021/ct500495n},
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Volume = {10},
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Year = {2014},
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Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500495n}}
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@article{Wat13,
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Author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.},
|
||
Date-Added = {2019-11-01 16:50:05 +0100},
|
||
Date-Modified = {2019-11-01 16:50:05 +0100},
|
||
Doi = {10.1021/jp308634q},
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Eprint = {http://dx.doi.org/10.1021/jp308634q},
|
||
Journal = {J. Phys. Chem. A},
|
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Number = {12},
|
||
Pages = {2569-2579},
|
||
Title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods},
|
||
Url = {http://dx.doi.org/10.1021/jp308634q},
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Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
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Title = {Quantum Monte Carlo with Very Large Multideterminant Wavefunctions},
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Url = {http://dx.doi.org/10.1002/jcc.24382},
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Title = {Fixed-Node Diffusion Monte Carlo Potential Energy Curve of the Fluorine Molecule F$_2$ Using Selected Configuration Interaction Trial Wavefunctions},
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Url = {http://dx.doi.org/10.1063/1.4905528},
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Volume = {142},
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Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
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Title = {Using Perturbatively Selected Configuration Interaction in Quantum Monte Carlo Calculations},
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Url = {http://dx.doi.org/10.1139/cjc-2013-0017},
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Year = {2013},
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Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}
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Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
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Booktitle = {Recent Progress in Quantum Monte Carlo},
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Chapter = {2},
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Date-Added = {2019-10-31 14:59:58 +0100},
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Pages = {15-46},
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Title = {Using CIPSI Nodes in Diffusion Monte Carlo},
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Url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
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Year = {2016},
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Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
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Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}}
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@article{Caf14,
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Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
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Date-Modified = {2019-10-31 14:59:55 +0100},
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Doi = {10.1021/ct5004252},
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Issn = {1549-9626},
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Journal = {J. Chem. Theory Comput.},
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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 CuCl$_2$ Molecule},
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Url = {http://dx.doi.org/10.1021/ct5004252},
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Volume = {10},
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Year = {2014},
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Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}}
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@article{Caf16,
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Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
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Date-Added = {2019-10-31 14:59:52 +0100},
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Date-Modified = {2019-10-31 14:59:52 +0100},
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Doi = {10.1063/1.4947093},
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Pages = {151103},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Toward an Improved Control of the Fixed-Node Error in Quantum Monte Carlo: The Case of the Water Molecule},
|
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Url = {http://dx.doi.org/10.1063/1.4947093},
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Volume = {144},
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Year = {2016},
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}}
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Author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
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Pages = {5745--5759},
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||
Publisher = {AIP Publishing},
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||
Title = {Iterative Perturbation Calculations of Ground and Excited State Energies from Multiconfigurational Zeroth-Order Wavefunctions},
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Url = {http://dx.doi.org/10.1063/1.1679199},
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Volume = {58},
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||
Publisher = {AIP Publishing},
|
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Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
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Url = {http://dx.doi.org/10.1063/1.1671985},
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Publisher = {American Physical Society (APS)},
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||
Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
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Url = {http://dx.doi.org/10.1103/physrev.183.23},
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}}
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@article{Kuc91,
|
||
Abstract = {The nonlinear CCSDTQ equations are written in a fully linearized form, via the introduction of computationally convenient intermediates. An efficient formulation of the coupled cluster method is proposed. Due to a recursive method for the calculation of intermediates, all computational steps involve the multiplication of an intermediate with aT vertex. This property makes it possible to express the CC equations exclusively in terms of matrix products which can be directly transformed into a highly vectorized program.},
|
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Author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.},
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Doi = {10.1007/BF01117419},
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Month = {Jul},
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Number = {4},
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||
Pages = {387--405},
|
||
Title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations},
|
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Url = {https://doi.org/10.1007/BF01117419},
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||
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Year = {1991},
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Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}}
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Journal = {J. Chem. Phys.},
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Number = {12},
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Pages = {7041--7050},
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||
Title = {The Full CCSDT Model for Molecular Electronic Structure},
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Url = {https://doi.org/10.1063/1.452353},
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Volume = {86},
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Year = {1987},
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||
Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}}
|
||
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||
@article{Sta97b,
|
||
Abstract = {The equation-of-motion coupled cluster method for excitation energies in the singles and doubles approximation (EOMEE-CCSD) is applied to an investigation of the structure and harmonic frequencies of planar conformers of glyoxal in their first excited singlet states. For the trans-isomer, agreement between calculated harmonic frequencies and observed fundamentals is generally satisfactory, although the theoretical values are slightly more than 10% too high for the carbonyl stretching modes. Parallel calculations of the corresponding ground state properties allow for an empirical prediction of the excited state frequencies in which calculated differences in normal-mode frequencies are simply added to the ground state fundamentals. Estimates made by this procedure are within 20 cm−1 of the actual positions for all modes except the carbonyl stretches and the in-phase CH stretch, for which the experimental assignment is uncertain. For the cis isomer, the results presented here should be useful in analysis of future experiments. Significantly, the experimentally inferred dipole moment of 4.8 Debye for this isomer appears to be in error.},
|
||
Author = {John F. Stanton and J{\"u}rgen Gauss},
|
||
Date-Added = {2019-10-30 17:26:25 +0100},
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Date-Modified = {2019-10-30 17:26:25 +0100},
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Doi = {https://doi.org/10.1016/S1386-1425(96)01866-5},
|
||
Issn = {1386-1425},
|
||
Journal = {SpectroChim. Acta A},
|
||
Keywords = {Carbonyl stretching modes, Force fields, Harmonic frequencies},
|
||
Number = {8},
|
||
Pages = {1153--1162},
|
||
Title = {Theoretical Study of Electronically Excited cis- and trans-Glyoxal},
|
||
Url = {http://www.sciencedirect.com/science/article/pii/S1386142596018665},
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Volume = {53},
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Year = {1997},
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Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142596018665},
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Bdsk-Url-2 = {https://doi.org/10.1016/S1386-1425(96)01866-5}}
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@article{Sta96,
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Author = {Stanton, J. F. and Gauss, J.},
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Pages = {9859--9869},
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Title = {The First Excited Singlet State of s-Tetrazine: A Theoretical Analysis of Some Outstanding Questions},
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Volume = {104},
|
||
Year = {1996}}
|
||
|
||
@article{Sta95,
|
||
Abstract = {The general theory of analytic derivatives for the equation-of-motion coupled cluster (EOM-CC) method is reviewed. Special attention is paid to the EOM-CC singles and doubles (EOM-CCSD) approximation, which has the same computational scaling properties as the coupled-cluster singles doubles (CCSD) ground state method and is therefore applicable to a wide range of molecular systems. The detailed spin orbital equations that must be solved in EOM-CCSD gradient calculations are presented for the first time, and some guidelines are discussed regarding their computational implementation. Finally, use of the EOM-CCSD gradient method is illustrated by determining the structure, dipole moment components, harmonic frequencies and infrared intensities of formyl fluoride (HFCO) in its singlet excited (n, $\pi$*) state.},
|
||
Author = {Stanton, John F. and Gauss, J{\"u}rgen},
|
||
Date-Added = {2019-10-30 17:26:06 +0100},
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Date-Modified = {2019-10-30 17:27:11 +0100},
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Doi = {10.1007/BF01133076},
|
||
Issn = {1432-2234},
|
||
Journal = {Theor. Chim. Acta},
|
||
Number = {5},
|
||
Pages = {267--289},
|
||
Title = {Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS1 state of HFCO},
|
||
Url = {http://dx.doi.org/10.1007/BF01133076},
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||
Volume = {91},
|
||
Year = {1995},
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||
Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF01133076}}
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@article{Sta93,
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Author = {Stanton, J. F. and Bartlett, R. J.},
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Journal = {J. Chem. Phys.},
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Number = {9},
|
||
Pages = {7029--7039},
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||
Title = {The Equation of Motion Coupled-Cluster Method - A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition-Probabilities, and Excited-State Properties},
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||
Volume = {98},
|
||
Year = {1993}}
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Date-Added = {2019-10-30 17:25:01 +0100},
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Doi = {10.1063/1.443164},
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Eprint = {https://doi.org/10.1063/1.443164},
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Journal = {J. Chem. Phys.},
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||
Number = {4},
|
||
Pages = {1910--1918},
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||
Title = {A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples},
|
||
Url = {https://doi.org/10.1063/1.443164},
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||
Volume = {76},
|
||
Year = {1982},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}}
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Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'inez, Todd J.},
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Date-Added = {2019-10-30 17:16:07 +0100},
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Date-Modified = {2019-10-30 17:16:10 +0100},
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Doi = {10.1080/00268970500417762},
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Issn = {0026-8976, 1362-3028},
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Journal = {Mol. Phys.},
|
||
Language = {en},
|
||
Month = mar,
|
||
Number = {5-7},
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||
Pages = {1039-1051},
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||
Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory},
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Volume = {104},
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Year = {2006},
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Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}}
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Author = {Tozer, David J. and Handy, Nicholas C.},
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Date-Added = {2019-10-30 17:14:50 +0100},
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Date-Modified = {2019-10-30 17:14:50 +0100},
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Doi = {10.1063/1.477711},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = dec,
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||
Number = {23},
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Pages = {10180-10189},
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||
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},
|
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Volume = {109},
|
||
Year = {1998},
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||
Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}}
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@article{Toz99,
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Author = {David J. Tozer and Roger D. Amos and Nicholas C. Handy and Bjorn O. Roos and Luis Serrano-Andr{\'e}s},
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Date-Added = {2019-10-30 17:14:46 +0100},
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Date-Modified = {2019-10-30 17:15:49 +0100},
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Doi = {10.1080/00268979909482888},
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Eprint = {https://doi.org/10.1080/00268979909482888},
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Journal = {Mol. Phys.},
|
||
Number = {7},
|
||
Pages = {859--868},
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||
Publisher = {Taylor & Francis},
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||
Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?},
|
||
Url = {https://doi.org/10.1080/00268979909482888},
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||
Volume = {97},
|
||
Year = {1999},
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||
Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482888}}
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@article{Run84,
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Author = {Runge, E. and Gross, E. K. U.},
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Date-Added = {2019-10-30 17:06:38 +0100},
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||
Date-Modified = {2019-10-30 17:06:38 +0100},
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||
Journal = PRL,
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||
Pages = {997--1000},
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||
Title = {Density-Functional Theory for Time-Dependent Systems},
|
||
Volume = 52,
|
||
Year = 1984}
|
||
|
||
@article{Gon12,
|
||
Author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.},
|
||
Date-Added = {2019-10-30 15:44:29 +0100},
|
||
Date-Modified = {2019-10-30 15:44:29 +0100},
|
||
Journal = {ChemPhysChem},
|
||
Pages = {28--51},
|
||
Title = {Progress and Challenges in the Calculation of Electronic Excited States},
|
||
Volume = {13},
|
||
Year = {2012}}
|
||
|
||
@article{Sha17,
|
||
Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
|
||
Date-Added = {2019-10-30 15:38:00 +0100},
|
||
Date-Modified = {2019-10-30 15:38:07 +0100},
|
||
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{Hol17,
|
||
Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
|
||
Date-Added = {2019-10-30 15:38:00 +0100},
|
||
Date-Modified = {2019-10-30 15:38:10 +0100},
|
||
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{Hol16,
|
||
Author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
|
||
Date-Added = {2019-10-30 15:38:00 +0100},
|
||
Date-Modified = {2019-10-30 15:38:13 +0100},
|
||
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{Ben71,
|
||
Author = {Janet E. {Del Bene} and R. Ditchfield and J. A. Pople},
|
||
Date-Added = {2019-10-30 15:35:01 +0100},
|
||
Date-Modified = {2019-10-30 16:40:29 +0100},
|
||
Doi = {10.1063/1.1676398},
|
||
Journal = {J. Chem. Phys.},
|
||
Pages = {2236},
|
||
Title = {Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets},
|
||
Volume = {55},
|
||
Year = {1971},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1676398}}
|
||
|
||
@article{Cel03,
|
||
Author = {Paolo Celani and Hans-Joachim Werner},
|
||
Date-Added = {2019-10-30 14:28:38 +0100},
|
||
Date-Modified = {2019-10-30 14:28:38 +0100},
|
||
Doi = {10.1063/1.1597672},
|
||
Eprint = {https://doi.org/10.1063/1.1597672},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {10},
|
||
Pages = {5044--5057},
|
||
Title = {Analytical Energy Gradients for Internally Contracted Second-Order Multireference Perturbation Theory},
|
||
Url = {https://doi.org/10.1063/1.1597672},
|
||
Volume = {119},
|
||
Year = {2003},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1597672},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597672}}
|
||
|
||
@article{Sau09,
|
||
Author = {Sauer, Stephan P. A. and Schreiber, Marko and Silva-Junior, Mario R. and Thiel, Walter},
|
||
Date-Added = {2019-10-30 14:12:16 +0100},
|
||
Date-Modified = {2019-10-30 14:12:16 +0100},
|
||
Journal = JCTC,
|
||
Number = {3},
|
||
Pages = {555--564},
|
||
Title = {Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3},
|
||
Volume = {5},
|
||
Year = {2009}}
|
||
|
||
@article{Sch08,
|
||
Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.},
|
||
Date-Added = {2019-10-30 14:10:56 +0100},
|
||
Date-Modified = {2019-10-30 14:10:56 +0100},
|
||
Journal = JCP,
|
||
Pages = {134110},
|
||
Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
|
||
Volume = 128,
|
||
Year = 2008}
|
||
|
||
@article{Sil08,
|
||
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
|
||
Date-Added = {2019-10-30 14:10:43 +0100},
|
||
Date-Modified = {2019-10-30 14:10:43 +0100},
|
||
Journal = JCP,
|
||
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{Sil10b,
|
||
Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.},
|
||
Date-Added = {2019-10-30 14:10:21 +0100},
|
||
Date-Modified = {2019-10-30 14:10:21 +0100},
|
||
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{Sil10c,
|
||
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
|
||
Date-Added = {2019-10-30 14:10:21 +0100},
|
||
Date-Modified = {2019-10-31 15:57:49 +0100},
|
||
Journal = JCP,
|
||
Pages = {174318},
|
||
Title = {Benchmarks of Electronically Excited States: Basis Set Effecs on {{CASPT2}} Results},
|
||
Volume = 133,
|
||
Year = 2010}
|
||
|
||
@article{Hat05b,
|
||
Abstract = {An implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) and approximate coupled-cluster singles-and-doubles (RI-CC2) calculations. The analytic basis set gradients are applied in the optimization of auxiliary basis sets for a number of large one-electron orbital basis sets which provide correlation energies close to the basis set limit: the core-valence basis sets cc-pwCVZ (B-Ne{,} Al-Ar) with = D{,} T{,} Q{,} 5{,} the quintuple- basis sets cc-pV5Z (H-Ar) and cc-pV(5 + d)Z (Al-Ar) and the doubly-polarized valence quadruple- basis sets QZVPP for Li-Kr. The quality of the optimized auxiliary basis sets is evaluated for several test sets with small and medium sized molecules.},
|
||
Author = {Hattig, Christof},
|
||
Date-Added = {2019-10-30 14:06:29 +0100},
|
||
Date-Modified = {2019-10-30 14:06:29 +0100},
|
||
Doi = {10.1039/B415208E},
|
||
Issue = {1},
|
||
Journal = {Phys. Chem. Chem. Phys.},
|
||
Pages = {59-66},
|
||
Publisher = {The Royal Society of Chemistry},
|
||
Title = {Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr},
|
||
Url = {http://dx.doi.org/10.1039/B415208E},
|
||
Volume = {7},
|
||
Year = {2005},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1039/B415208E}}
|
||
|
||
@article{Koh03,
|
||
Author = {K{\"o}hn, Andreas and H{\"a}ttig, Christof},
|
||
Date-Added = {2019-10-30 14:06:26 +0100},
|
||
Date-Modified = {2019-10-30 14:06:26 +0100},
|
||
Doi = {http://dx.doi.org/10.1063/1.1597635},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {10},
|
||
Pages = {5021--5036},
|
||
Title = {Analytic Gradients for Excited States in the Coupled-Cluster Model CC2 Employing the Resolution-Of-The-Identity Approximation},
|
||
Url = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635},
|
||
Volume = {119},
|
||
Year = {2003},
|
||
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597635}}
|
||
|
||
@article{Chr95,
|
||
Abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. },
|
||
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
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{Chr95b,
|
||
Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
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{Chr96,
|
||
Author = {Christiansen, O. and Koch, H. and Jorgensen, P. and Olsen, J.},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
Journal = CP,
|
||
Pages = {185--194},
|
||
Title = {Excitation energies of H20, N 2 and C 2 in full configuration interaction and coupled cluster theory},
|
||
Volume = 256,
|
||
Year = 1996}
|
||
|
||
@article{Chr96b,
|
||
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
Doi = {10.1063/1.472007},
|
||
Eprint = {http://dx.doi.org/10.1063/1.472007},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {4},
|
||
Pages = {1451--1459},
|
||
Title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies},
|
||
Url = {http://dx.doi.org/10.1063/1.472007},
|
||
Volume = {105},
|
||
Year = {1996},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.472007}}
|
||
|
||
@article{Chr96c,
|
||
Author = {Christiansen,Ove and Koch,Henrik and Halkier,Asger and Jo/rgensen,Poul and Helgaker,Trygve and S{\'a}nchez de Mer{\'a}s,Alfredo},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
Doi = {10.1063/1.471985},
|
||
Eprint = {https://doi.org/10.1063/1.471985},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {16},
|
||
Pages = {6921--6939},
|
||
Title = {Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene},
|
||
Url = {https://doi.org/10.1063/1.471985},
|
||
Volume = {105},
|
||
Year = {1996},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.471985}}
|
||
|
||
@article{Chr98,
|
||
Author = {Ove Christiansen and John F. Stanton and J{\"u}rgen Gauss},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
Doi = {10.1063/1.475801},
|
||
Eprint = {https://doi.org/10.1063/1.475801},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {10},
|
||
Pages = {3987--4001},
|
||
Title = {A Coupled Cluster Study of the $1 ^1A_{1g}$ and $1 ^1B_{2u}$ States of Benzene},
|
||
Url = {https://doi.org/10.1063/1.475801},
|
||
Volume = {108},
|
||
Year = {1998},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}}
|
||
|
||
@article{Chr98b,
|
||
Author = {Christiansen,Ove and Halkier,Asger and Koch,Henrik and Jo/rgensen,Poul and Helgaker,Trygve},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
Doi = {10.1063/1.475671},
|
||
Eprint = {https://doi.org/10.1063/1.475671},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {7},
|
||
Pages = {2801--2816},
|
||
Title = {Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties},
|
||
Url = {https://doi.org/10.1063/1.475671},
|
||
Volume = {108},
|
||
Year = {1998},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.475671}}
|
||
|
||
@article{Chr99,
|
||
Author = {Ove Christiansen and J{\"u}rgen Gauss and John F. Stanton and Poul Jo/rgensen},
|
||
Date-Added = {2019-10-30 14:06:00 +0100},
|
||
Date-Modified = {2019-10-30 14:06:00 +0100},
|
||
Doi = {10.1063/1.479332},
|
||
Eprint = {https://doi.org/10.1063/1.479332},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {2},
|
||
Pages = {525--537},
|
||
Title = {The electronic spectrum of pyrrole},
|
||
Url = {https://doi.org/10.1063/1.479332},
|
||
Volume = {111},
|
||
Year = {1999},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.479332},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.479332}}
|
||
|
||
@article{Hea94,
|
||
Author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
|
||
Date-Added = {2019-10-30 14:04:07 +0100},
|
||
Date-Modified = {2019-10-30 14:04:40 +0100},
|
||
Doi = {10.1016/0009-2614(94)00070-0},
|
||
Journal = {Chem. Phys. Lett.},
|
||
Pages = {21},
|
||
Title = {A Doubles Correction To Electronic Excited States From Configuration Interaction In The Space Of Single Substitutions},
|
||
Volume = {219},
|
||
Year = {1994},
|
||
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(94)00070-0}}
|
||
|
||
@article{For92,
|
||
Author = {Foresman, J. B. and Head-Gordon, M. and Pople, J. A. and Frisch, M. J.},
|
||
Date-Added = {2019-10-30 14:01:50 +0100},
|
||
Date-Modified = {2019-10-30 14:01:53 +0100},
|
||
Journal = JPC,
|
||
Pages = {135--149},
|
||
Title = {Toward a Systematic Molecular Orbital Theory for Excited States},
|
||
Volume = 96,
|
||
Year = 1992}
|
||
|
||
@article{Pas07,
|
||
Abstract = {The vertical electronic spectrum of the thiophene molecule is investigated by means of second and third order multireference perturbation theory (NEVPT). Single-state and quasi-degenerate NEVPT calculations of more than 25 singlet excited states have been performed. The study is addressed to the theoretical characterization of the four lowest-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states, as well as the 3s, 3p and 3d Rydberg states. In addition, the excitation energies of two {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}and {\$}{\$}{\{}n{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states are also reported. For almost all the excited states, coupled cluster calculations (CCSD and CCSDR(3)) have been also carried out, using the same geometry and basis set used for the NEVPT ones, in order to make the comparison between the results of the two methods meaningful. A remarkable accordance between the NEVPT and CC excitation energies is found. The present results, over all, confirm the experimental assignments but, above all, represent an important contribution to the assignments of some low-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}states, valence and Rydberg, for which a firm interpretation is not available in the literature.},
|
||
Author = {Pastore, Mariachiara and Angeli, Celestino and Cimiraglia, Renzo},
|
||
Date-Added = {2019-10-30 13:49:46 +0100},
|
||
Date-Modified = {2019-10-30 13:49:46 +0100},
|
||
Day = {01},
|
||
Doi = {10.1007/s00214-006-0239-5},
|
||
Issn = {1432-2234},
|
||
Journal = {Theor. Chem. Acc.},
|
||
Month = {Jul},
|
||
Number = {1},
|
||
Pages = {35--46},
|
||
Title = {A Multireference Perturbation Theory Study on the Vertical Electronic Spectrum of Thiophene},
|
||
Url = {https://doi.org/10.1007/s00214-006-0239-5},
|
||
Volume = {118},
|
||
Year = {2007},
|
||
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-006-0239-5}}
|
||
|
||
@article{Pas06c,
|
||
Abstract = {The vertical electronic spectrum of pyrrole is investigated by means of second and third order n-electron valence state perturbation theory. The three 1A1-, 1B2+ and 1A1+π→π∗ valence states, as well as the 3s, 3p and 3d π- and σ-type Rydberg states, are considered. Particular attention is paid to the description of the valence states, where different active spaces of increasing size are used to improve the zero order wave function. For the Rydberg states and the covalent valence state (1A1-), the perturbative results show a coherent trend and are in accordance with those of the previous high-level studies. For the two ionic valence states (1B2+ and 1A1+), rather large active spaces are required to get satisfactory results.},
|
||
Author = {Mariachiara Pastore and Celestino Angeli and Renzo Cimiraglia},
|
||
Date-Added = {2019-10-30 13:49:37 +0100},
|
||
Date-Modified = {2019-10-30 13:49:37 +0100},
|
||
Doi = {https://doi.org/10.1016/j.cplett.2006.03.011},
|
||
Issn = {0009-2614},
|
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|
||
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|
||
Pages = {522--528},
|
||
Title = {The Vertical Electronic Spectrum of Pyrrole: A second and Third Order $n$-Electron Valence State Perturbation Theory Study},
|
||
Url = {http://www.sciencedirect.com/science/article/pii/S0009261406003411},
|
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Volume = {422},
|
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Year = {2006},
|
||
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406003411},
|
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Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.03.011}}
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Author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul},
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||
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||
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|
||
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}}
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@article{Ang09,
|
||
Author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.},
|
||
Date-Added = {2019-10-30 13:48:49 +0100},
|
||
Date-Modified = {2019-10-30 13:48:49 +0100},
|
||
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{Ang08,
|
||
Author = {C. Angeli},
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Date-Added = {2019-10-30 13:48:43 +0100},
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Date-Modified = {2019-10-30 13:48:43 +0100},
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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{Ang05b,
|
||
Author = {Celestino Angeli and Stefano Borini and Lara Ferrighi and Renzo Cimiraglia},
|
||
Date-Added = {2019-10-30 13:48:39 +0100},
|
||
Date-Modified = {2019-10-30 13:48:39 +0100},
|
||
Doi = {10.1063/1.1862236},
|
||
Eprint = {https://doi.org/10.1063/1.1862236},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {11},
|
||
Pages = {114304},
|
||
Title = {Ab Initio $N$-Electron Valence State Perturbation Theory Study of the Adiabatic Transitions in Carbonyl Molecules: Formaldehyde, Acetaldehyde, and Acetone},
|
||
Url = {https://doi.org/10.1063/1.1862236},
|
||
Volume = {122},
|
||
Year = {2005},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1862236}}
|
||
|
||
@article{Ang01,
|
||
Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
|
||
Date-Added = {2019-10-30 13:47:55 +0100},
|
||
Date-Modified = {2019-10-30 13:47:55 +0100},
|
||
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{Kra13,
|
||
Author = {Krauter, Caroline M. and Pernpointner, Markus and Dreuw, Andreas},
|
||
Date-Added = {2019-10-30 13:42:12 +0100},
|
||
Date-Modified = {2019-10-30 13:42:12 +0100},
|
||
Doi = {http://dx.doi.org/10.1063/1.4776675},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {4},
|
||
Pages = {044107},
|
||
Title = {Application of the Scaled-Opposite-Spin Approximation to Algebraic Diagrammatic Construction Schemes of Second Order},
|
||
Url = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675},
|
||
Volume = {138},
|
||
Year = {2013},
|
||
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4776675}}
|
||
|
||
@article{Har14,
|
||
Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
|
||
Date-Added = {2019-10-30 13:41:32 +0100},
|
||
Date-Modified = {2019-10-30 13:41:32 +0100},
|
||
Doi = {http://dx.doi.org/10.1063/1.4892418},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {6},
|
||
Pages = {064113},
|
||
Title = {The Third-Order Algebraic Diagrammatic Construction Method (ADC(3)) for the Polarization Propagator for Closed-Shell Molecules: Efficient Implementation and Benchmarking},
|
||
Url = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418},
|
||
Volume = {141},
|
||
Year = {2014},
|
||
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4892418}}
|
||
|
||
@article{Dre15,
|
||
Author = {Dreuw, Andreas and Wormit, Michael},
|
||
Date-Added = {2019-10-30 13:41:26 +0100},
|
||
Date-Modified = {2019-10-30 13:41:26 +0100},
|
||
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{Dre05,
|
||
Author = {Dreuw, A. and Head-Gordon, M.},
|
||
Date-Added = {2019-10-30 13:41:22 +0100},
|
||
Date-Modified = {2019-10-30 13:41:22 +0100},
|
||
Journal = CR,
|
||
Pages = {4009--4037},
|
||
Title = {Single-Reference \emph{ab initio} Methods for the Calculation of Excited States of Large Molecules},
|
||
Volume = {105},
|
||
Year = 2005}
|
||
|
||
@article{Dre04,
|
||
Author = {Dreuw, A. and Head-Gordon, M.},
|
||
Date-Added = {2019-10-30 13:37:19 +0100},
|
||
Date-Modified = {2019-10-30 13:37:19 +0100},
|
||
Journal = JACS,
|
||
Pages = {4007--4016},
|
||
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}
|
||
|
||
@article{Dre03,
|
||
Author = {Dreuw, A. and Weisman, J. L. and Head-Gordon, M.},
|
||
Date-Added = {2019-10-30 13:37:16 +0100},
|
||
Date-Modified = {2019-10-30 13:37:16 +0100},
|
||
Journal = {J. Chem. Phys.},
|
||
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}}
|
||
|
||
@article{Sce18,
|
||
Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
|
||
Date-Added = {2019-10-30 13:35:26 +0100},
|
||
Date-Modified = {2019-10-30 13:35:26 +0100},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Number = {3},
|
||
Pages = {1395--1402},
|
||
Title = {Deterministic Construction of Nodal Surfaces Within Quantum Monte Carlo: The Case of FeS},
|
||
Volume = {14},
|
||
Year = {2018}}
|
||
|
||
@article{Sce18b,
|
||
Author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P. F. Loos},
|
||
Date-Added = {2019-10-30 13:35:26 +0100},
|
||
Date-Modified = {2019-10-30 13:35:26 +0100},
|
||
Doi = {10.1063/1.5041327},
|
||
Journal = {J. Chem. Phys.},
|
||
Pages = {034108},
|
||
Title = {Excitation Energies from Diffusion Monte Carlo Using Selected Configuration Interaction Nodes},
|
||
Volume = {149},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5041327}}
|
||
|
||
@article{Sue19,
|
||
Author = {Suellen, Cinthia and Garcia Freitas, Renato and Loos, Pierre-Francois and Jacquemin, Denis},
|
||
Date-Added = {2019-10-30 13:35:26 +0100},
|
||
Date-Modified = {2019-10-30 13:35:26 +0100},
|
||
Doi = {10.1021/acs.jctc.9b00446},
|
||
Eprint = {https://doi.org/10.1021/acs.jctc.9b00446},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Note = {doi: 10.1021/acs.jctc.9b00446},
|
||
Title = {Cross Comparisons Between Experiment, TD-DFT, CC, and ADC for Transition Energies},
|
||
Url = {https://doi.org/10.1021/acs.jctc.9b00446},
|
||
Year = {2019},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00446}}
|
||
|
||
@article{Gar17b,
|
||
Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
|
||
Date-Added = {2019-10-30 13:35:06 +0100},
|
||
Date-Modified = {2019-10-30 13:35:06 +0100},
|
||
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{Gar18,
|
||
Author = {Garniron, Yann and Scemama, Anthony and Giner, Emmanuel and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois},
|
||
Date-Added = {2019-10-30 13:35:06 +0100},
|
||
Date-Modified = {2019-10-30 13:35:06 +0100},
|
||
Doi = {10.1063/1.5044503},
|
||
Journal = {J. Chem. Phys.},
|
||
Pages = {064103},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Selected Configuration Interaction Dressed by Perturbation},
|
||
Url = {https://doi.org/10.1063/1.5044503},
|
||
Volume = {149},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}}
|
||
|
||
@article{Chi18,
|
||
Abstract = {The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6), hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex mixtures of static and dynamic correlations. The semistochastic heat-bath configuration interaction (SHCI) algorithm, which efficiently and systematically approaches the full configuration interaction (FCI) limit, is used to provide close approximations to the FCI energies in these systems. This article presents the largest FCIlevel calculation to date on hexatriene, using a polarized double-$\zeta$ basis (ANO-L-pVDZ), which gives rise to a Hilbert space containing more than 1038 determinants. These calculations give vertical excitation energies of 5.58 and 5.59 eV, respectively, for the 21Ag and 11Bu states, showing that they are nearly degenerate. The same excitation energies in butadiene/ANO-L-pVDZ were found to be 6.58 and 6.45 eV. In addition to these benchmarks, our calculations strongly support the presence of a previously hypothesized ring-minimum species of ozone that lies 1.3 eV higher than the open-ring-minimum energy structure and is separated from it by a barrier of 1.11 eV.},
|
||
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
|
||
Date-Added = {2019-10-30 13:34:57 +0100},
|
||
Date-Modified = {2019-10-30 13:34:57 +0100},
|
||
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{Loo18a,
|
||
Author = {Loos, P.-F. and Scemama, A. and Blondel, A. and Garniron, Y. and Caffarel, M. and Jacquemin, D.},
|
||
Date-Added = {2019-10-30 13:34:30 +0100},
|
||
Date-Modified = {2019-10-30 13:34:30 +0100},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Pages = {4360--4379},
|
||
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
|
||
Volume = {14},
|
||
Year = {2018}}
|
||
|
||
@article{Loo18b,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis},
|
||
Date-Added = {2019-10-30 13:34:30 +0100},
|
||
Date-Modified = {2019-10-30 13:34:30 +0100},
|
||
Doi = {10.1021/acs.jpclett.8b02058},
|
||
Eprint = {https://doi.org/10.1021/acs.jpclett.8b02058},
|
||
Journal = {J. Phys. Chem. Lett.},
|
||
Number = {16},
|
||
Pages = {4646--4651},
|
||
Title = {Theoretical 0--0 Energies with Chemical Accuracy},
|
||
Url = {https://doi.org/10.1021/acs.jpclett.8b02058},
|
||
Volume = {9},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02058}}
|
||
|
||
@article{Loo19a,
|
||
Author = {Loos, Pierre-Francois and Jacquemin, Denis},
|
||
Date-Added = {2019-10-30 13:34:30 +0100},
|
||
Date-Modified = {2019-10-30 13:34:30 +0100},
|
||
Doi = {10.1021/acs.jctc.8b01103},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Pages = {2481--2491},
|
||
Title = {Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries},
|
||
Volume = {15},
|
||
Year = {2019},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}
|
||
|
||
@article{Loo19b,
|
||
Author = {Loos, Pierre-Francois and Jacquemin, Denis},
|
||
Date-Added = {2019-10-30 13:34:30 +0100},
|
||
Date-Modified = {2019-10-30 15:42:57 +0100},
|
||
Doi = {10.1002/cptc.201700090},
|
||
Journal = {ChemPhotoChem},
|
||
Title = {Evaluating 0-0 Energies with Theoretical Tools: a Short Review},
|
||
Year = {2019},
|
||
Bdsk-Url-1 = {https://doi.org/10.1002/cptc.201700090}}
|
||
|
||
@article{Loo19c,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
|
||
Date-Added = {2019-10-30 13:34:30 +0100},
|
||
Date-Modified = {2019-10-30 13:34:30 +0100},
|
||
Doi = {10.1021/acs.jctc.8b01205},
|
||
Eprint = {https://doi.org/10.1021/acs.jctc.8b01205},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Number = {3},
|
||
Pages = {1939--1956},
|
||
Title = {Reference Energies for Double Excitations},
|
||
Url = {https://doi.org/10.1021/acs.jctc.8b01205},
|
||
Volume = {15},
|
||
Year = {2019},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
|
||
|
||
@article{Rub99,
|
||
Author = {Mercedes Rubio and Bjorn O. Roos},
|
||
Date-Added = {2019-10-30 13:31:20 +0100},
|
||
Date-Modified = {2019-10-30 13:31:20 +0100},
|
||
Doi = {10.1080/00268979909482997},
|
||
Eprint = {https://doi.org/10.1080/00268979909482997},
|
||
Journal = {Mol. Phys.},
|
||
Number = {4},
|
||
Pages = {603--615},
|
||
Publisher = {Taylor & Francis},
|
||
Title = {A theoretical study of the electronic spectrum of s-tetrazine},
|
||
Url = {https://doi.org/10.1080/00268979909482997},
|
||
Volume = {96},
|
||
Year = {1999},
|
||
Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482997}}
|
||
|
||
@article{And92,
|
||
Author = {Andersson, Kerstin and Malmqvist, Per-Ake and Roos, Bj{\"o}rn O.},
|
||
Date-Added = {2019-10-30 13:30:38 +0100},
|
||
Date-Modified = {2019-10-30 13:30:38 +0100},
|
||
Doi = {http://dx.doi.org/10.1063/1.462209},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {2},
|
||
Pages = {1218-1226},
|
||
Title = {Second-Order Perturbation Theory With a Complete Active Space Self-Consistent Field Reference Function},
|
||
Url = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209},
|
||
Volume = {96},
|
||
Year = {1992},
|
||
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.462209}}
|
||
|
||
@article{Aqu03,
|
||
Author = {Francesco Aquilante and Vincenzo Barone and Bjorn O. Roos},
|
||
Date-Added = {2019-10-30 13:30:38 +0100},
|
||
Date-Modified = {2019-10-30 13:30:38 +0100},
|
||
Doi = {10.1063/1.1625363},
|
||
Eprint = {http://dx.doi.org/10.1063/1.1625363},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {23},
|
||
Pages = {12323-12334},
|
||
Title = {A Theoretical Investigation of Valence and Rydberg Electronic States of Acrolein},
|
||
Url = {http://dx.doi.org/10.1063/1.1625363},
|
||
Volume = {119},
|
||
Year = {2003},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1625363}}
|
||
|
||
@article{Ser93,
|
||
Author = {Serrano-Andr\'es, L. and Mech\'an, M. and Nebot-Gil, I. and Lindh, R. and Roos, B. O.},
|
||
Date-Added = {2019-10-30 13:30:20 +0100},
|
||
Date-Modified = {2019-10-30 13:30:20 +0100},
|
||
Journal = JCP,
|
||
Pages = {3151--3162},
|
||
Title = {Towards an Accurate Molecular Orbital Theory for Excited States: Ethene, Butadiene, and Hexatriene},
|
||
Volume = 98,
|
||
Year = 1993}
|
||
|
||
@article{Ser93b,
|
||
Author = {Serrano-Andr\'es, Luis and Merch\'{a}n, Manuela and Nebot-Gil, Ignacio and Roos, Bjoern O. and Fulscher, Markus},
|
||
Date-Added = {2019-10-30 13:30:20 +0100},
|
||
Date-Modified = {2019-10-30 13:30:20 +0100},
|
||
Doi = {10.1021/ja00067a038},
|
||
Eprint = {https://doi.org/10.1021/ja00067a038},
|
||
Journal = {J. Am. Chem. Soc.},
|
||
Number = {14},
|
||
Pages = {6184--6197},
|
||
Title = {Theoretical Study of the Electronic Spectra of Cyclopentadiene, Pyrrole, and Furan},
|
||
Url = {https://doi.org/10.1021/ja00067a038},
|
||
Volume = {115},
|
||
Year = {1993},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/ja00067a038}}
|
||
|
||
@article{Ser93c,
|
||
Abstract = {The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-π* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respectively.},
|
||
Author = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Markus F{\"u}lscher and Bj{\"o}rn O. Roos},
|
||
Date-Added = {2019-10-30 13:30:20 +0100},
|
||
Date-Modified = {2019-10-30 13:30:20 +0100},
|
||
Doi = {https://doi.org/10.1016/0009-2614(93)80061-S},
|
||
Issn = {0009-2614},
|
||
Journal = {Chem. Phys. Lett.},
|
||
Number = {1},
|
||
Pages = {125--134},
|
||
Title = {A Theoretical Study of the Electronic Spectrum of Thiophene},
|
||
Url = {http://www.sciencedirect.com/science/article/pii/000926149380061S},
|
||
Volume = {211},
|
||
Year = {1993},
|
||
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149380061S},
|
||
Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)80061-S}}
|
||
|
||
@article{Ser96b,
|
||
Author = {Serrano-Andr{\'e}s, Luis and F{\"u}lscher, Markus P. and Roos, Bj{\"o}rn O. and Merch{\'a}n, Manuela},
|
||
Date-Added = {2019-10-30 13:30:20 +0100},
|
||
Date-Modified = {2019-10-30 13:30:20 +0100},
|
||
Doi = {10.1021/jp952809h},
|
||
Eprint = {https://doi.org/10.1021/jp952809h},
|
||
Journal = {J. Phys. Chem.},
|
||
Number = {16},
|
||
Pages = {6484--6491},
|
||
Title = {Theoretical Study of the Electronic Spectrum of Imidazole},
|
||
Url = {https://doi.org/10.1021/jp952809h},
|
||
Volume = {100},
|
||
Year = {1996},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/jp952809h}}
|
||
|
||
@article{Ser97,
|
||
Author = {Serrano-Andr\`es, L. and Roos, B. O.},
|
||
Date-Added = {2019-10-30 13:30:20 +0100},
|
||
Date-Modified = {2019-10-30 13:30:20 +0100},
|
||
Journal = {Chem. Eur. J.},
|
||
Pages = {717--725},
|
||
Title = {A theoretical study of indigoid dyes and their chromophores},
|
||
Volume = 3,
|
||
Year = 1997}
|
||
|
||
@inbook{Roo96,
|
||
Author = {Roos, B. O. and Andersson, K. and Fulscher, M. P. and Malmqvist, P.-A. and {Serrano-Andr\'es}, L.},
|
||
Date-Added = {2019-10-30 13:27:48 +0100},
|
||
Date-Modified = {2019-10-30 13:29:42 +0100},
|
||
Editor = {I. Prigogine and S. A. Rice},
|
||
Pages = {219--331},
|
||
Publisher = {Wiley, New York},
|
||
Series = {Adv. Chem. Phys.},
|
||
Title = {Multiconfigurational Perturbation Theory: Applications In Electronic Spectroscopy},
|
||
Volume = {XCIII},
|
||
Year = {1996}}
|
||
|
||
@article{And90,
|
||
Author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.},
|
||
Date-Added = {2019-10-30 13:27:02 +0100},
|
||
Date-Modified = {2019-10-30 13:27:02 +0100},
|
||
Doi = {10.1021/j100377a012},
|
||
Eprint = {http://dx.doi.org/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}}
|