期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 7, 页码 3096-3103出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00333
关键词
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An overview of geminal-based Wavefunctions is given, allOwing for singlet triplet mixing within the two-electron units. Spin contamination of the total wavefunction (obtained as an antisynametrized product) is restored by spin projection. Full variation after projection is examined for two models. One is-the long known spinprojected, extended Hartree Fock (EHF). The other is a yet unexplored function, termed spin-projected, extended antisymmetrized product of strongly orthogonal geniinals (EAPSG). Studies on size consistency are presented for both models. Numerical evaluation of EHF and F_APSO is performed for small test systems (H-4 and H-8).
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