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

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Abstract

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.

Original languageEnglish
Pages (from-to)1049-1055
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume57
Issue number6
Publication statusPublished - Mar 15 1996

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viability
self consistent fields
formalism
Molecules
molecules
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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AU - Vibók, A.

AU - Halász, G.

AU - Valiron, P.

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