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Schieschke N, Bodenstein T, Höfener S. A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding. J Chem Phys. 2021;154(8):084120doi: 10.1063/5.0037088.
Schieschke, N., Bodenstein, T., & Höfener, S. (2021). A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding. The Journal of chemical physics, 154(8), 084120. https://doi.org/10.1063/5.0037088
Schieschke, Nils, et al. "A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding." The Journal of chemical physics vol. 154,8 (2021): 084120. doi: https://doi.org/10.1063/5.0037088
Schieschke N, Bodenstein T, Höfener S. A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding. J Chem Phys. 2021 Feb 28;154(8):084120. doi: 10.1063/5.0037088. PMID: 33639751.
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J Chem Phys. 2021 Feb 28;154(8):084120. doi: 10.1063/5.0037088.

A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding.

The Journal of chemical physics

Nils Schieschke, Tilmann Bodenstein, Sebastian Höfener

Affiliations

  1. Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany.
  2. Department of Chemistry, University of Oslo, Postboks 1033, Blindern, 0315 Oslo, Norway.

PMID: 33639751 DOI: 10.1063/5.0037088

Abstract

We report the implementation of a Fock-operator complete-active space self-consistent field (CAS-SCF) method combined with frozen-density embedding (FDE) into the KOALA quantum-chemistry program. The implementation is based on configuration interaction from an unrestricted reference determinant and is able to treat electronic configurations such as singlet, triplet, or quintet states embedded in a molecular environment. In order to account for possible spin polarization effects, the FDE contribution is extended to the unrestricted case. We assess the convergence obtained with the implementation at the example of a stretched lithium dimer with significant multi-reference character. The efficiency of the implementation enables the orbital optimization for 25 states in a state-average SA[S

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