Generalized Møller-Plesset partitioning in multiconfiguration perturbation theory

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

研究成果: Article査読

41 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2024-2033
ページ数10
ジャーナルJournal of chemical theory and computation
6
7
DOI
出版ステータスPublished - 2010 7 13

ASJC Scopus subject areas

  • コンピュータ サイエンスの応用
  • 物理化学および理論化学

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