Nonempirical wave functions for very large molecules. II. the PRDDO/M/FCP method

Agnes Derecskei-Kovacs, David E Woon, Dennis S. Marynick

Research output: Contribution to journalArticlepeer-review

Abstract

A variation of the frozen-core potential (FCP) method is developed and implemented within the modified version of the method of partial retention of diatomic differential overlap (PRDDO/M). The explicit treatment of core electrons is replaced with a potential based on the actual core-valence integrals rather than upon an arbitrary model potential. The core-valence orthogonality requirement is replaced by an energy shift operator. PRDDO/M/FCP calculations exhibit good agreement with ab initio calculations with the same basis set, while reducing the computational cost significantly.

Original languageEnglish (US)
Pages (from-to)67-76
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume61
Issue number1
DOIs
StatePublished - Jan 1 1997
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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