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Title: Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

Abstract

In this paper, we present the non-orthogonal configuration interaction singles (NOCIS) method for calculating core-excited states of closed-shell molecules. NOCIS is a black-box variant of NOCI, which uses A different core-ionized determinants for a molecule with A atoms of a given element to form single substitutions. NOCIS is a variational, spin-pure, size-consistent ab initio method that dramatically improves on standard CIS by capturing essential orbital relaxation effects, in addition to essential configuration interaction. We apply it to the calculation of core-excitations for several smaller molecules and demonstrate that it performs competitively with other Hartree-Fock and DFT-based methods. We also benchmark it in several basis sets.

Authors:
 [1];  [1]; ORCiD logo [1]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1506339
Alternate Identifier(s):
OSTI ID: 1461929
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Oosterbaan, Katherine J., White, Alec F., and Head-Gordon, Martin. Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states. United States: N. p., 2018. Web. doi:10.1063/1.5023051.
Oosterbaan, Katherine J., White, Alec F., & Head-Gordon, Martin. Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states. United States. doi:10.1063/1.5023051.
Oosterbaan, Katherine J., White, Alec F., and Head-Gordon, Martin. Sat . "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states". United States. doi:10.1063/1.5023051. https://www.osti.gov/servlets/purl/1506339.
@article{osti_1506339,
title = {Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states},
author = {Oosterbaan, Katherine J. and White, Alec F. and Head-Gordon, Martin},
abstractNote = {In this paper, we present the non-orthogonal configuration interaction singles (NOCIS) method for calculating core-excited states of closed-shell molecules. NOCIS is a black-box variant of NOCI, which uses A different core-ionized determinants for a molecule with A atoms of a given element to form single substitutions. NOCIS is a variational, spin-pure, size-consistent ab initio method that dramatically improves on standard CIS by capturing essential orbital relaxation effects, in addition to essential configuration interaction. We apply it to the calculation of core-excitations for several smaller molecules and demonstrate that it performs competitively with other Hartree-Fock and DFT-based methods. We also benchmark it in several basis sets.},
doi = {10.1063/1.5023051},
journal = {Journal of Chemical Physics},
number = 4,
volume = 149,
place = {United States},
year = {2018},
month = {7}
}

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