2259 lines
98 KiB
BibTeX
2259 lines
98 KiB
BibTeX
%% This BibTeX bibliography file was created using BibDesk.
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%% Created for Pierre-Francois Loos at 2021-06-18 21:40:11 +0200
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@misc{Chilkuri_2021,
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archiveprefix = {arXiv},
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||
author = {Vijay Gopal Chilkuri and Thomas Applencourt and Kevin Gasperich and Pierre-Fran{\c c}ois Loos and Anthony Scemama},
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date-added = {2021-06-18 13:22:26 +0200},
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||
date-modified = {2021-06-18 13:22:35 +0200},
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||
eprint = {1812.06902},
|
||
primaryclass = {physics.chem-ph},
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||
title = {Spin-adapted selected configuration interaction in a determinant basis},
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year = {2021}}
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@article{Loos_2021,
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author = {Loos,Pierre-Fran{\c c}ois and Matthews,Devin A. and Lipparini,Filippo and Jacquemin,Denis},
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date-added = {2021-06-18 11:30:08 +0200},
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title = {How accurate are EOM-CC4 vertical excitation energies?},
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volume = {154},
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year = {2021},
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Bdsk-Url-1 = {https://doi.org/10.1063/5.0055994}}
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@article{Yao_2021,
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title = {Orbital Optimization in Selected Configuration Interaction Methods},
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year = {0},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.1c00385}}
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@article{Yao_2020,
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author = {Yao,Yuan and Giner,Emmanuel and Li,Junhao and Toulouse,Julien and Umrigar,C. J.},
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Bdsk-Url-1 = {https://doi.org/10.1063/5.0018577}}
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@article{Hohenberg_1964,
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annote = {Hohenberg-Kohn theorem},
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author = {P. Hohenberg and W. Kohn},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.136.B864}}
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@article{Kohn_1965,
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author = {W. Kohn and L. J. Sham},
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@article{Grimme_2006,
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author = {Grimme,Stefan},
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@article{Malrieu_2003,
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author = {Jean-Paul Malrieu and Celestino Angeli},
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journal = {Mol. Phys.},
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pages = {1092-1099},
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title = {The M{\o}ller--Plesset perturbation revisited: origin of high-order divergences},
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@article{Lepetit_1988,
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author = {Lepetit, M. B. and P{\'e}lissier, M. and Malrieu, J. P.},
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title = {Origins of the poor convergence of many‐body perturbation theory expansions from unrestricted {Hartree-Fock} zeroth‐order descriptions},
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volume = {89},
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year = {1988},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.455170}}
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@article{Gill_1988,
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author = {Gill, Peter M. W. and Pople, John A. and Radom, Leo and Nobes, Ross H.},
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date = {1988-12-15},
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journal = {J. Chem. Phys.},
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number = {12},
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pages = {7307--7314},
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title = {Why does unrestricted {M{\o}ller-Plesset} perturbation theory converge so slowly for spin‐contaminated wave functions?},
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volume = {89},
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year = {1988},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.455312}}
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@article{Gill_1988a,
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author = {P. M. W. Gill and M. W. Wong and R. H. Nobes and L. Radom},
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doi = {10.1016/0009-2614(88)80328-2},
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pages = {541},
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title = {How well can {RMP4} theory treat homolytic fragmentations?},
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volume = {148},
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year = {1988},
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Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(88)80328-2}}
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@article{Nobes_1987,
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author = {R. H. Nobes and J. A. Pople and L. Radom and N. C. Handy and P. J. Knowles},
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date-added = {2021-06-18 09:15:22 +0200},
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title = {Slow convergence of the {M\oller--Plesset} perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical},
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volume = {138},
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year = {1987},
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Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(87)80545-6}}
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@article{Laidig_1987,
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author = {William D. Laidig and Paul Saxe and Rodney J. Bartlett},
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title = {The description of \ce{N2} and \ce{F2} potential energy surfaces using multireference coupled cluster theory},
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year = {1987},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.452291}}
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@article{Gill_1986,
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author = {Gill, Peter M. W. and Radom, Leo},
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date = {1986-11-28},
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title = {Deceptive convergence in {M{\o}ller-Plesset} perturbation energies},
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volume = {132},
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year = {1986},
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Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(86)80686-8}}
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@article{Handy_1985,
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author = {Handy, N. C. and Knowles, P. J. and Somasundram, K.},
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date-added = {2021-06-18 09:14:55 +0200},
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date-modified = {2021-06-18 09:14:55 +0200},
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doi = {10.1007/BF00698753},
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journal = {Theoret. Chim. Acta},
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number = {1},
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pages = {87--100},
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title = {On the convergence of the {M{\o}ller-Plesset} perturbation series},
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volume = {68},
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year = {1985},
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Bdsk-Url-1 = {https://doi.org/10.1007/BF00698753}}
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@article{Knowles_1985,
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author = {P. J. Knowles and K. Somasundram and N. C. Handy and K. Hirao},
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@article{Laidig_1985,
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author = {William D. Laidig and George Fitzgerald and Rodney J. Bartlett},
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@article{Marie_2021,
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author = {Antoine Marie and Hugh G. A. Burton and Pierre-Fran{\c c}ois Loos},
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pages = {283001},
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title = {Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them},
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@article{Aroeira_2021,
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author = {Aroeira, Gustavo J. R. and Davis, Madeline M. and Turney, Justin M. and Schaefer, Henry F.},
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title = {Coupled Cluster Externally Corrected by Adaptive Configuration Interaction},
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volume = {17},
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year = {2021},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00888}}
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@article{Paldus_2017,
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author = {J. Paldus},
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doi = {10.1007/s10910-016-0688-6},
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pages = {477--502},
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title = {Externally and internally corrected coupled cluster approaches: an overview},
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volume = {55},
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year = {2017},
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Bdsk-Url-1 = {https://doi.org/10.1007/s10910-016-0688-6}}
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@misc{Magoulas_2021,
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archiveprefix = {arXiv},
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author = {Ilias Magoulas and Karthik Gururangan and Piotr Piecuch and J. Emiliano Deustua and Jun Shen},
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date-modified = {2021-06-18 05:41:08 +0200},
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eprint = {2102.10143},
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primaryclass = {physics.chem-ph},
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title = {Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?},
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year = {2021}}
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@article{Lee_2021,
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author = {Lee, Seunghoon and Zhai, Huanchen and Sharma, Sandeep and Umrigar, C. J. and Chan, Garnet Kin-Lic},
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pages = {3414-3425},
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title = {Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources},
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volume = {17},
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year = {2021},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.1c00205}}
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@misc{g09,
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author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and {\"O}. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
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@article{Pople_1976,
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abstract = {Abstract Some methods of describing electron correlation are compared from the point of view of requirements for theoretical chemical models. The perturbation approach originally introduced by M{\o}ller and Plesset, terminated at finite order, is found to satisfy most of these requirements. It is size consistent, that is, applicable to an ensemble of isolated systems in an additive manner. On the other hand, it does not provide an upper bound for the electronic energy. The independent electron-pair approximation is accurate to second order in a M{\o}ller-Plesset expansion, but inaccurate in third order. A series of variational methods is discussed which gives upper bounds for the energy, but which lacks size consistency. Finally, calculations on some small molecules using a moderately large Gaussian basis are presented to illustrate these points. Equilibrium geometries, dissociation energies, and energy separations between electronic states of different spin multiplicities are described substantially better by Moller-Plesset theory to second or third order than by Hartree-Fock theory.},
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author = {Pople, John A. and Binkley, J. Stephen and Seeger, Rolf},
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@article{Loos_2020e,
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author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony},
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abstract = {Abstract The cluster-expansion approach to the correlation problem, pioneered by Cocster, K{\"u}mmel, Cizek and Paldus, is extended to calculation of static and dynamic properties of many-fermion systems. Linear, inhomogeneous equations are obtained for properties of any order. A time-dependent formulation gives frequency-dependent properties, yielding excitation energies, transition probabilities, and (possibly) life times reminiscent of Green's function methods.},
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author = {Monkhorst, Hendrik J.},
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title = {Calculation of properties with the coupled-cluster method},
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author = {K{\'a}llay,Mih{\'a}ly and Nagy,P{\'e}ter R. and Mester,D{\'a}vid and Rolik,Zolt{\'a}n and Samu,Gyula and Csontos,J{\'o}zsef and Cs{\'o}ka,J{\'o}zsef and Szab{\'o},P. Bern{\'a}t and Gyevi-Nagy,L{\'a}szl{\'o} and H{\'e}gely,Bence and Ladj{\'a}nszki,Istv{\'a}n and Szegedy,L{\'o}r{\'a}nt and Lad{\'o}czki,Bence and Petrov,Kl{\'a}ra and Farkas,M{\'a}t{\'e} and Mezei,P{\'a}l D. and Ganyecz,{\'A}d{\'a}m},
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title = {The MRCC program system: Accurate quantum chemistry from water to proteins},
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title = {The Full CCSDT Model for Molecular Electronic Structure},
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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{Noga_1987b,
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||
abstract = {The first numerical results using two extended coupled cluster models that include triple excitations, CCSDT-2 and CCSDT-3, are reported and compared to full CI for several systems. These methods are shown to be superior to CCSDT-1 when the reference function is poor, such as in bond breaking cases. The errors compared to full CI vary from 0.1 to 1.2 kcalmol.},
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author = {Jozef Noga and Rodney J. Bartlett and Miroslav Urban},
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title = {Towards a full CCSDT model for electron correlation. CCSDT-n models},
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title = {Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B${\mathrm{H}}_{3}$ Molecule},
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author = {Piotr Piecuch and Karol Kowalski and Ian S. O. Pimienta and Michael J. Mcguire},
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title = {Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches},
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pages = {1910--1918},
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publisher = {{American Institute of Physics}},
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title = {A Full Coupled-cluster Singles and Doubles Model: {{The}} Inclusion of Disconnected Triples},
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volume = {76},
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year = {1982},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}}
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@article{Rico_1993,
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abstract = {Several single-reference excited-state methods based on single and double substitutions are considered. Quadratic configuration interaction (QCISD) and coupled-cluster theory (CCSD) are obtained in a time-dependent linear response framework, together with the CISD method. The QCISD and CCSD transition energies are size consistent, and exact for two-electron systems. The relation between the QCISD and CCSD excited-state theories and ground-state gradient expressions is developed and employed. Calculations are reported for singlet and triplet excited states of some small molecules. CCSD and QCISD are qualitatively superior to CISD. Overall, CCSD exhibits noticeably better accuracy than QCISD, and the differences are sometimes much larger than for ground-state problems. A possible explanation is suggested.},
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author = {Rudolph J. Rico and Martin Head-Gordon},
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title = {Single-reference theories of molecular excited states with single and double substitutions},
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year = {1993},
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@article{Saha_2006,
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author = {Saha, Biswajit and Ehara, Masahiro and Nakatsuji, Hiroshi},
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doi = {10.1063/1.2200344},
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file = {/Users/loos/Zotero/storage/AAQ8UJE5/Saha et al. - 2006 - Singly and doubly excited states of butadiene, acr.pdf},
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language = {en},
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month = jul,
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number = {1},
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pages = {014316},
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shorttitle = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal},
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title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: {{Geometries}} and Electronic Spectra},
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volume = {125},
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year = {2006},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2200344}}
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@article{Sarkar_2021,
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author = {R. Sarkar and M. Boggio-Pasqua and P. F. Loos and D. Jacquemin},
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doi = {10.1021/acs.jctc.0c01228},
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journal = {J. Chem. Theory Comput.},
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pages = {1117--1132},
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title = {Benchmark of TD-DFT and Wavefunction Methods for Oscillator Strengths and Excited-State Dipole Moments},
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volume = {17},
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year = {2021},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c01228}}
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@article{Scuseria_1988,
|
||
abstract = {A new implementation of the coupled cluster method including all single, double and triple excitations (designated CCSDT) has been developed and carefully tested. Applications to the molecular structures and harmonic vibrational frequencies of HF, OH−, N2 and CO are reported. CCSDT results are in close agreement with those obtained from the configuration interaction method including all single, double, triple and quadruple excitations (CISDTQ).},
|
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author = {Gustavo E. Scuseria and Henry F. Schaefer},
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date-added = {2021-05-06 15:31:25 +0200},
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date-modified = {2021-05-06 15:31:25 +0200},
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doi = {https://doi.org/10.1016/0009-2614(88)80110-6},
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issn = {0009-2614},
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journal = {Chem. Phys. Lett.},
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number = {4},
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pages = {382--386},
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title = {A New Implementation of the Full CCSDT Model for Molecular Electronic Structure},
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url = {http://www.sciencedirect.com/science/article/pii/0009261488801106},
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volume = {152},
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year = {1988},
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@article{Sekino_1984,
|
||
abstract = {Abstract Expressions for static and dynamic properties in coupled-cluster (CC) theory are derived. In the static case, using diagrammatic techniques, it is shown how consideration of orbital relaxation effects in the theory introduces higher-order correlation effects. For the dynamic case, excitation energy expressions are obtained without consideration of orbital relaxation effects and shown to be equivalent to an equation of motion (EOM) approach subject to a coupled-cluster ground-state wave function and an excitation operator consisting of single and double excitations. Illustrative applications for excited states of ethylene are reported.},
|
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author = {Sekino, Hideo and Bartlett, Rodney J.},
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doi = {https://doi.org/10.1002/qua.560260826},
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journal = {Int. J. Quantum Chem.},
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number = {S18},
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pages = {255-265},
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title = {A linear response, coupled-cluster theory for excitation energy},
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volume = {26},
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year = {1984},
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Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560260826},
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@article{Sharma_2017,
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author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
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doi = {10.1021/acs.jctc.6b01028},
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issn = {1549-9626},
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journal = {J. Chem. Theory Comput.},
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pages = {1595--1604},
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publisher = {American Chemical Society (ACS)},
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title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
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volume = {13},
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year = {2017},
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@book{Shavitt_2009,
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address = {{Cambridge}},
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author = {Shavitt, Isaiah and Bartlett, Rodney J.},
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date-added = {2021-05-06 15:31:25 +0200},
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date-modified = {2021-05-06 15:31:25 +0200},
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doi = {10.1017/CBO9780511596834},
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