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- W2996513176 abstract "Half-projection of a wave function built as a product of singlet–triplet mixed two-electron fragments (geminals) is explored. The condition of strong orthogonality is imposed between geminals, the initial Ansatz accommodating the unrestricted Hartree–Fock (UHF) wave function as a special case. The here explored geminal product is more general than UHF, it allowing for single covalent bond breaking in a spin pure manner. The strong correlation present in two geminals simultaneously is accompanied by spin contamination at the geminal product level. Variation after half-projection leads to an eigenvalue problem of an effective two-electron Hamiltonian, conserving the computational economy of the initial model. While the resulting expressions are shown to violate size consistency, quantification reveals a suppressed error with half-projection as compared to the full spin projected then varied scheme. Spin contamination is also found to be diminished compared to the initial, unprojected wave function." @default.
- W2996513176 created "2019-12-26" @default.
- W2996513176 creator A5024705972 @default.
- W2996513176 creator A5047782696 @default.
- W2996513176 creator A5051605112 @default.
- W2996513176 date "2019-12-20" @default.
- W2996513176 modified "2023-10-18" @default.
- W2996513176 title "Half-Projection of the Strongly Orthogonal Unrestricted Geminals’ Product Wave Function" @default.
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- W2996513176 doi "https://doi.org/10.1021/acs.jctc.9b00858" @default.
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