Efficient optimization of large scale MCSCF wave functions with a restricted step algorithm

Hans Jørgen Aa Jensen*, Poul Jørgensen, Hans Ågren

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Abstrakt

Auxiliary algorithms for efficient optimization of large scale MCSCF wave functions are devised and implemented in a previously developed direct, second order, restricted step MCSCF program. As demonstrated by the numerical examples, these algorithms drastically reduce the computation time. We also demonstrate efficient optimization of excited states with "root flipping" and of core hole states without variational collapse.

OriginalsprogEngelsk
TidsskriftThe Journal of Chemical Physics
Vol/bind87
Udgave nummer1
Sider (fra-til)451-466
Antal sider16
ISSN0021-9606
DOI
StatusUdgivet - 1. jan. 1987

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