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

M. Kállay, Jürgen Gauss

Research output: Contribution to journalArticle

25 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

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Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Calculation of frequency-dependent polarizabilities using general coupled-cluster models. / Kállay, M.; Gauss, Jürgen.

In: Journal of Molecular Structure: THEOCHEM, Vol. 768, No. 1-3, 04.06.2006, p. 71-77.

Research output: Contribution to journalArticle

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