Calculation of excited-state properties using general coupled-cluster and configuration-interaction models

Mihály Kállay, Jürgen Gauss

Research output: Contribution to journalArticle

251 Citations (Scopus)

Abstract

Using string-based algorithms excitation energies and analytic first derivatives for excited states have been implemented for general coupled-cluster (CC) models within CC linear-response (LR) theory which is equivalent to the equation-of-motion (EOM) CC approach for these quantities. Transition moments between the ground and excited states are also considered in the framework of linear-response theory. The presented procedures are applicable to both single-reference-type and multireference-type CC wave functions independently of the excitation manifold constituting the cluster operator and the space in which the effective Hamiltonian is diagonalized. The performance of different LR-CC/EOM-CC and configuration-interaction approaches for excited states is compared. The effect of higher excitations on excited-state properties is demonstrated in benchmark calculations for NH 2 and NH3. As a first application, the stationary points of the S1 surface of acetylene are characterized by high-accuracy calculations.

Original languageEnglish
Pages (from-to)9257-9269
Number of pages13
JournalJournal of Chemical Physics
Volume121
Issue number19
DOIs
Publication statusPublished - Nov 15 2004

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Calculation of excited-state properties using general coupled-cluster and configuration-interaction models'. Together they form a unique fingerprint.

  • Cite this