State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: Dissociation of the N2 molecule

Dmitry I. Lyakh, Vladimir V. Ivanov, Ludwik Adamowicz

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

A comprehensive comparison of different quantum-chemical methods applied to calculate the N2 ground state potential energy curve is presented. In the comparison we highlight the multireference state-specific (MRSS) coupled-cluster (CC) approach with the complete-active-space (CAS) reference and with single and double excitations from all reference determinants in the CC operator developed in our group. The method is called CASCCSD. The energy and amplitude equations for the method and the corresponding computer code have been generated using a computerized automative procedure that in the present work was extended to produce a parallel computer code. The complete CASCCSD wave function for N2 includes some selected eight-fold excitations in the CC operator. An analysis of the wave function estimates the importance of those excitations at large internuclear separations.

Original languageEnglish (US)
Pages (from-to)1335-1357
Number of pages23
JournalMolecular Physics
Volume105
Issue number10
DOIs
StatePublished - May 1 2007

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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