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

Darragh P. O'Neill, Mihály Kállay, Jürgen Gauss

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

By exploiting the similarities between response theory and analytic derivative theory, we present a scheme for calculating frequency-dependent hyperpolarizabilities at the coupled-cluster level within the framework for analytic third derivatives. This has been implemented for arbitrary levels of coupled-cluster theory up to the full-configuration-interaction limit. An investigation of some small molecules shows that the inclusion of triple excitations is essential for an accurate description of hyperpolarizabilities.

Original languageEnglish
Article number134109
JournalJournal of Chemical Physics
Volume127
Issue number13
DOIs
Publication statusPublished - Oct 11 2007

ASJC Scopus subject areas

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

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