Spin symmetry and size consistency of strongly orthogonal geminals

Jeszenszki, Péter and Surján, Péter R. and Szabados, Ágnes (2015) Spin symmetry and size consistency of strongly orthogonal geminals. J. Chem. Theory. Comput., 11. p. 3096.

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Abstract

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 antisymmetrized product) is restored by spin projection. Full variation after projection is examined for two models. One is the long known spin projected Extended Hartree-Fock (EHF). The other is a yet unexplored function, termed spin projected Extended Antisymmetrized Product of Strongly orthogonal Geminals (EAPSG). Studies on size consistency is presented for both models. Numerical evaluation of EHF and EAPSG is performed for small test systems (H4 and H8).

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