Analytic second derivatives for general coupled-cluster and configuration-interaction models

Mihály Kállay, Jürgen Gauss

Research output: Contribution to journalArticle

135 Citations (Scopus)

Abstract

The analytic second derivatives were implemented for general coupled cluster and configuration interaction methods. These procedures made possible the highly accurate calculations of second order properties. The effect of higher excitation on harmonic vibrational frequencies and nuclear magnetic resonance (NMR) chemical shifts was also studied. The large impact of higher excitations on vibrational frequencies was revealed. It was found that for NMR shifts, the CCSD(T) method overestimates higher order effects and provides better results than CCSDT.

Original languageEnglish
Pages (from-to)6841-6848
Number of pages8
JournalJournal of Chemical Physics
Volume120
Issue number15
DOIs
Publication statusPublished - Apr 15 2004

ASJC Scopus subject areas

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

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