Analytical calculation of MCSCF dipole-moment derivatives

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

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Abstrakt

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.

OriginalsprogEngelsk
TidsskriftThe Journal of Chemical Physics
Vol/bind84
Udgave nummer11
Sider (fra-til)6280-6284
Antal sider5
ISSN0021-9606
DOI
StatusUdgivet - 1. jan. 1986

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