Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; Head-Gordon, Martin

doi:10.1063/1.4986950

Title: Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

Journal Article · Wed Jun 21 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4986950· OSTI ID:1379891

White, Alec F. ^[1]; Epifanovsky, Evgeny ^[2];

^[3]; Head-Gordon, Martin ^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Q-Chem, Inc., Pleasanton, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of California, Davis, CA (United States). Dept. of Chemistry

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N ₂ ^- , CO^- , CO ₂ ^- , and CH₂ O ^- . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies. Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1379891

Alternate ID(s):: OSTI ID: 1364667

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 23; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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Comparative study of methodologies for calculating metastable states of small to medium-sized molecules Thodika, Mushir; Fennimore, Mark; Karsili, Tolga N. V. The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5134700	journal	December 2019
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Feshbach projection XMCQDPT2 model for metastable electronic states Kunitsa, Alexander A.; Bravaya, Ksenia B. arXiv https://doi.org/10.48550/arxiv.1906.11390	preprint	January 2019

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