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Open Access Publications from the University of California

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

  • Author(s): Oosterbaan, Katherine J
  • White, Alec F
  • Head-Gordon, Martin
  • et al.

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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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