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• W1976423315 abstract "We present a new, non-variational orbital-optimization scheme for the Antisymmetric Product of one-reference orbital Geminal wave function. Our approach is motivated by the observation that an orbital-optimized seniority-zero configuration interaction (CI) expansion yields similar results to an orbital-optimized seniority-zero-plus-two CI expansion [J. Chem. Phys., 135, 044119 (2011)]. A numerical analysis is performed for the C$_2$, LiF and CH$_2$ molecules as well as for the symmetric stretching of hypothetical (linear) hydrogen chains. For these test cases, the proposed orbital-optimization protocol yields similar results to its variational orbital optimization counterpart, but prevents symmetry-breaking of molecular orbitals in most cases." @default.
• W1976423315 created "2016-06-24" @default.
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• W1976423315 date "2014-06-06" @default.
• W1976423315 modified "2023-10-15" @default.
• W1976423315 title "Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal" @default.
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• W1976423315 doi "https://doi.org/10.1063/1.4880820" @default.
• W1976423315 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24907997" @default.
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