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

Poul Jørgensen; Hans Jørgen Aagaard Jensen; Jeppe Olsen

doi:10.1063/1.454885

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

Poul Jørgensen^*, Hans Jørgen Aagaard Jensen, Jeppe Olsen

^*Kontaktforfatter for dette arbejde

Institut for Fysik, Kemi og Farmaci

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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.

Originalsprog	Engelsk
Tidsskrift	The Journal of Chemical Physics
Vol/bind	89
Udgave nummer	6
Sider (fra-til)	3654-3661
Antal sider	8
ISSN	0021-9606
DOI	https://doi.org/10.1063/1.454885
Status	Udgivet - 1. jan. 1988

Dokumenter og links

10.1063/1.454885

Link to publication in Scopus

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Citationsformater

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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.",

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AB - 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.

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