A BSSE-free SCF algorithm for intermolecular interactions. III. Generalization for three-body systems and for using bond functions

✍ Scribed by I. Mayer; Á. Vibók; G. Halász; P. Valiron

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 539 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:6<1049::aid-qua3>3.0.co;2-t

✦ Synopsis

The simple BssE-free SCF method (CHA/F) introduced in the previous parts of this series is extended to the case of three subsystems, which may be either three weakly interacting molecules or a bimolecular system described by using bond functions. The CHA/F formalism is formulated in a more transparent manner, indicating also a straightforward way for generalization to the case of an arbitrary number of subsystems. The illustrative calculations show the viability of using the CHA/F scheme for three-component systems.