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Configuration selection in the MCSCF method. I. Application to the B 1 ∑ + state of HF
Author(s) -
Darvesh K. V.,
Grein F.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280824
Subject(s) - wave function , selection (genetic algorithm) , excited state , state (computer science) , chemistry , atomic physics , computational chemistry , configuration interaction , statistical physics , physics , computer science , algorithm , artificial intelligence
Due to the relatively small number of configurations used in MC wavefunctions, proper selection of configurations is essential. Systematic selection methods, allowing for the anticipated changes in orbital characteristics, are developed for an excited state system, the B 1 ∑ + state of HF. Configurations qualifying for inclusion into the MC wavefunction must have either a large coefficient in CI trial functions, or a large energy lowering relative to a few reference configurations. The MCSCF results for the B 1 ∑ + state of HF compare well with CI results obtained here and obtained previously by other authors.