Symmetry-Adapted Perturbation with Half-Projection for Spin Unrestricted Geminals

Mihalka, ZE; Surjan, PR; Szabados, A

Szabados, A (corresponding author), Eotvos Lorand Univ, Fac Sci, Inst Chem, Lab Theoret Chem, Budapest, Hungary.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (7): 4122

Abstract

Perturbative correction to a wave function built from singlet-triplet mixed two-electron functions (geminals) is derived in the context of symmetry-ad......

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