Calculation of frequency-dependent polarizabilities using general coupled-cluster models

Mihály Kállay, Jürgen Gauss

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

An analytic scheme for the calculation of frequency-dependent polarizabilities within a response-theory approach has been implemented for the use within general coupled-cluster (CC) models with arbitrary excitations in the cluster operator. Calculations for CH+ and CN demonstrate the fast convergence of the coupled-cluster approach when successively higher excitations are considered. Quadruple excitation effects on the frequency-dependent polarizabilities are found to be rather small except close to the poles.

Original languageEnglish
Pages (from-to)71-77
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume768
Issue number1-3
DOIs
Publication statusPublished - Jun 4 2006

Keywords

  • Analytic derivative theory
  • Coupled-cluster theory
  • Frequency-dependent polarizabilities
  • Response theory

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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