Premium
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom