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

Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin

doi:10.1063/1.5023051

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

Journal Article · 28 July 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5023051 · OSTI ID:1506339

Oosterbaan, Katherine J. ^[1]; White, Alec F. ^[1];

^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division

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.

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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) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1506339

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 149; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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