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

M. Kállay, Jürgen Gauss, P. Szalay

Research output: Contribution to journalArticle

116 Citations (Scopus)

Abstract

A general algorithm for the calculation of coupled-cluster (CC) and configuration interaction (CI) anlaytic first derivatives was developed. The necessary modifications of the string-based formalism in order to account for the appearance of de-excitation operators were described and implemented. With these modifications the algorithm was capable of evaluating any type of contractions within single-reference CC theory. It was demonstrated that by extensive calculations the methods were useful for both benchmarking and chemical applications.

Original languageEnglish
Pages (from-to)2991-3004
Number of pages14
JournalThe Journal of Chemical Physics
Volume119
Issue number6
DOIs
Publication statusPublished - Aug 8 2003

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configuration interaction
Derivatives
Benchmarking
contraction
strings
interactions
formalism
operators
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Analytic first derivatives for general coupled-cluster and configuration interaction models. / Kállay, M.; Gauss, Jürgen; Szalay, P.

In: The Journal of Chemical Physics, Vol. 119, No. 6, 08.08.2003, p. 2991-3004.

Research output: Contribution to journalArticle

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