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

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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
Issue number6
Publication statusPublished - márc. 15 1996


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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