Interaction of chemical bonds. V Perturbative corrections to geminal-type wave functions

E. Rosta, P. Surján

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Antisymmetrized products of strongly orthogonal geminals (APSG) and approximations thereof, provide a variational and size-consistent wave function but do not account for a sufficient amount of dynamical electron correlation. The latter effects can only be calculated by considering intergeminal interactions. In this study we present a general scheme for computing delocalization effects involving simultaneous interactions of two, three, and four geminals. We also describe a simple perturbative procedure, the APSG-MP2 method, by which APSG-type wave functions and the associated energies can be improved at a very low computational expense.

Original languageEnglish
Pages (from-to)96-104
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume80
Issue number2
Publication statusPublished - Oct 15 2000

Fingerprint

Chemical bonds
chemical bonds
Wave functions
wave functions
Electron correlations
products
interactions
approximation
electrons
energy

Keywords

  • APSG
  • Chemical bonds
  • Electron correlation
  • Geminals
  • Perturbation theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Interaction of chemical bonds. V Perturbative corrections to geminal-type wave functions. / Rosta, E.; Surján, P.

In: International Journal of Quantum Chemistry, Vol. 80, No. 2, 15.10.2000, p. 96-104.

Research output: Contribution to journalArticle

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