Linear response calculations for large scale multiconfiguration self-consistent field wave functions
- 15 September 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (6), 3654-3661
- https://doi.org/10.1063/1.454885
Abstract
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.Keywords
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