Alternative multi-reference state-specific coupled cluster wave functions

Ludwik Adamowicz, Jean Paul Malrieu, Vladimir V. Ivanov

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

An analysis of alternative expressions of the state-specific (SS) multi-reference (MR) coupled cluster (CC) wave functions is presented. The approach utilizes the CASSCF (complete active space self consistent field) wave function as the reference. It is designed specifically for calculating excited electronic states. The cluster structure of the CC wave operator and the origin(s) for the cluster expansion(s) are the key features of the development. Test calculations reveal some interesting features of the SMRCC approaches.

Original languageEnglish (US)
Pages (from-to)522-549
Number of pages28
JournalInternational journal of molecular sciences
Volume3
Issue number5
DOIs
StatePublished - May 2002

Keywords

  • Coupled cluster method
  • Electronic excited states
  • Electronic wave function
  • Multi-reference, state-selective approach
  • Spin-adapted wave function

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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