Size extensive modification of local multireference configuration interaction

Arun Venkatnathan, Andrew B. Szilva, Derek Walter, Robert J. Gdanitz, Emily A. Carter

Research output: Contribution to journalArticle

49 Scopus citations

Abstract

The multireference configuration interaction (MRCI) method used to predict bond dissociation energies in large molecules was described. An 'a priori' size-extensive modification of local MRCI known as the averaged coupled pair functional (ACPF) method was also implemented. The size extensivity of local ACPF on noninteracting He atoms and series of hydrocarbons was also tested. Basis set, core correlation effects and bond breaking in organic molecules were explored using the local MR-ACPF method.

Original languageEnglish (US)
Pages (from-to)1693-1704
Number of pages12
JournalJournal of Chemical Physics
Volume120
Issue number4
DOIs
StatePublished - Jan 22 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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