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A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems

✍ Scribed by G. Halász; Á. Vibók; S. Suhai

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 239 KB
Volume: 68
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)68:3<151::aid-qua2>3.0.co;2-u

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✦ Synopsis

The simple and efficient a priori BSSE-free SCF method CHArF 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 Ž q derived and sample calculations are presented on three different H иии H, H O иии H, 3 2

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