Analytical calculation of MCSCF dipole-moment derivatives

Trygve U. Helgaker*, Hans Jørgen Aa Jensen, Poul Jørgensen

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The analytical calculation of molecular dipole-moment derivatives for MCSCF wave functions is described. The formalism is based on exponential unitary transformation of the wave function and symmetric orthonormalization of the molecular orbitals. The response equations are solved using an iterative, direct technique to allow for large configuration expansions. Translational and rotational symmetries of the dipole moment are used to minimize computational costs. Sample calculations involving several thousand configurations are presented for H2O and ONF.

Original languageEnglish
JournalThe Journal of Chemical Physics
Volume84
Issue number11
Pages (from-to)6280-6284
Number of pages5
ISSN0021-9606
DOIs
Publication statusPublished - 1. Jan 1986

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