Spin Symmetry and Size Consistency of Strongly Orthogonal Geminals

Péter Jeszenszki, P. Surján, A. Szabados

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 are presented for both models. Numerical evaluation of EHF and EAPSG is performed for small test systems (H4 and H8).

Original languageEnglish
Pages (from-to)3096-3103
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume11
Issue number7
DOIs
Publication statusPublished - May 28 2015

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Wave functions
symmetry
Contamination
products
projection
Electrons
contamination
evaluation
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Spin Symmetry and Size Consistency of Strongly Orthogonal Geminals. / Jeszenszki, Péter; Surján, P.; Szabados, A.

In: Journal of Chemical Theory and Computation, Vol. 11, No. 7, 28.05.2015, p. 3096-3103.

Research output: Contribution to journalArticle

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