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Simplification of an earlier MCSCF procedure for CI expansions involving orbital excitations
Author(s) -
Mukherjee Nirad Gopal,
Ray Pratip
Publication year - 1980
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.560180411
Subject(s) - decoupling (probability) , chemistry , computational chemistry , engineering , control engineering
An earlier version of the MCSCF procedure has been simplified for CI expansions involving orbital excitations only without decoupling. The computational time has been thereby cut down to a quarter of that taken by the earlier version.