Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method

P. Szalay, Thomas Müller, Hans Lischka

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

The MR-AQCC (multireference averaged quadratic coupled cluster) and the MR-ACPF (multireference averaged coupled pair functional) methods can be considered as size-extensivity corrected MR-CISD procedures. So far, they have been applied mostly to ground state calculations of a given symmetry. By formulating MR-AQCC and MR-ACPF in terms of a diagonal shift to the Hamiltonian this restriction is removed. In order to compute transition moments, linear response theory (LRT) is used since there is no wavefunction defined within these methods. A LRT-compliant variant of MR-AQCC and MR-ACPF is developed which allows a consistent formulation of transition energies and moments. In calculations on CH2, CH+ and C2 (where full CI results are available) it is shown that MR-AQCC brings about a substantial improvement for excitation energies and transition moments as compared to MR-CISD.

Original languageEnglish
Pages (from-to)2067-2073
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume2
Issue number10
DOIs
Publication statusPublished - May 15 2000

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Excitation energy
Electron transitions
moments
Hamiltonians
Crystal symmetry
Wave functions
Ground state
excitation
energy
constrictions
methylidyne
formulations
ground state
shift
symmetry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method. / Szalay, P.; Müller, Thomas; Lischka, Hans.

In: Physical Chemistry Chemical Physics, Vol. 2, No. 10, 15.05.2000, p. 2067-2073.

Research output: Contribution to journalArticle

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