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A BSSE-free SCF algorithm for intermolecular interactions. III. Generalization for three-body systems and for using bond functions (1996)

Mayer, I. ; Vibók, Á. ; Halász, G. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 57 (1996), S. 1049-1055

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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. © 1996 John Wiley & Sons, Inc.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

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