Generalized Møller-Plesset partitioning in multiconfiguration perturbation theory

Masato Kobayashi, Ágnes Szabados, Hiromi Nakai, Péter R. Surján

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)

Abstract

Two perturbation (PT) theories are developed starting from a multiconfiguration (MC) zero-order function. To span the configuration space, the theories employ biorthogonal vector sets introduced in the MCPT framework. At odds with previous formulations, the present construction operates with the full Fockian corresponding to a principal determinant, giving rise to a nondiagonal matrix of the zero-order resolvent. The theories provide a simple, generalized Møller-Plesset (MP) second-order correction to improve any reference function, corresponding either to a complete or incomplete model space. Computational demand of the procedure is determined by the iterative inversion of the Fockian, similarly to the single reference MP theory calculated in a localized basis. Relation of the theory to existing multireference (MR) PT formalisms is discussed. The performance of the present theories is assessed by adopting the antisymmetric product of strongly orthogonal geminal (APSG) wave functions as the reference function.

Original languageEnglish
Pages (from-to)2024-2033
Number of pages10
JournalJournal of chemical theory and computation
Volume6
Issue number7
DOIs
Publication statusPublished - 2010 Jul 13

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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