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.
Oosterbaan, Katherine J., et al. "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states." Journal of Chemical Physics, vol. 149, no. 4, Jul. 2018. https://doi.org/10.1063/1.5023051
Oosterbaan, Katherine J., White, Alec F., & Head-Gordon, Martin (2018). Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states. Journal of Chemical Physics, 149(4). https://doi.org/10.1063/1.5023051
Oosterbaan, Katherine J., White, Alec F., and Head-Gordon, Martin, "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states," Journal of Chemical Physics 149, no. 4 (2018), https://doi.org/10.1063/1.5023051
@article{osti_1506339,
author = {Oosterbaan, Katherine J. and White, Alec F. and Head-Gordon, Martin},
title = {Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states},
annote = {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},
url = {https://www.osti.gov/biblio/1506339},
journal = {Journal of Chemical Physics},
issn = {ISSN 0021-9606},
number = {4},
volume = {149},
place = {United States},
publisher = {American Institute of Physics (AIP)},
year = {2018},
month = {07}}
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 263, Issue 1315, p. 483-493https://doi.org/10.1098/rspa.1961.0175