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A BSSE‐free SCF algorithm for intermolecular interactions. IV. Generalization for open‐shell systems
Author(s) -
Halász G.,
Vibók Á.,
Suhai S.
Publication year - 1998
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/(sici)1097-461x(1998)68:3<151::aid-qua2>3.0.co;2-u
Subject(s) - open shell , generalization , series (stratigraphy) , intermolecular force , a priori and a posteriori , simple (philosophy) , computational chemistry , chemistry , statistical physics , mathematics , molecule , physics , mathematical analysis , paleontology , philosophy , organic chemistry , epistemology , biology
The simple and efficient a priori BSSE‐free SCF method (CHA/F) proposed in the previous parts of this series is extended to the case of open‐shell systems treated at the single‐determinant UHF level of theory. The appropriate equations were derived and sample calculations are presented on three different (H 3 + (DOTTED BOND)H, H 2 O(DOTTED BOND)H, and CH 4 (DOTTED BOND)H) systems. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 151–158, 1998