Muitireference self-consistent size-extensive state-selective configuration interaction

Ludwik Adamowicz, Jean Paul Malrieu

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

In this work, we propose a state-specific self-consistent "dressing" of the multireference configuration interaction (MRCI) space to include all single- and double-substituted determinants for the most important reference configurations. The aim of the method is to provide a size-extensive description of the dynamic electron correlation effects for states which mandate a multideterminantal reference wave function. Such states can represent electronic excited states or ground states of the molecular systems which are significantly deformed from their equilibrium structures. The proposed approach follows the concept introduced in our recently proposed quasilinear ansatz for the state-selective multireference coupled-cluster method. The purpose of the dressing procedure is to eliminate the contributions which introduce size-extensivity violating terms in the MRCI approach.

Original languageEnglish (US)
Pages (from-to)9240-9247
Number of pages8
JournalJournal of Chemical Physics
Volume105
Issue number20
DOIs
StatePublished - Jan 1 1996

ASJC Scopus subject areas

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

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