Linear response calculations for large scale multiconfiguration self-consistent field wave functions

Poul Jørgensen*, Hans Jørgen Aagaard Jensen, Jeppe Olsen

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Abstrakt

It is shown that large scale MCSCF linear response (MCLR) calculations can be carried out efficiently using an iterative algorithm where the linear transformations are carried out directly, i.e., without explicitly constructing the MCLR matrices. Calculations are presented on H2O of frequency dependent polarizabilities with configuration spaces containing up to 128 283 determinants.

OriginalsprogEngelsk
TidsskriftThe Journal of Chemical Physics
Vol/bind89
Udgave nummer6
Sider (fra-til)3654-3661
Antal sider8
ISSN0021-9606
DOI
StatusUdgivet - 1. jan. 1988

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