BSSE-free SCF algorithm for treating several weakly interacting systems

G. Halâsz, L. Vibök, P. Valiron, I. Mayer

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

The BSSE-free SCF procedure "CHA/F" for calculating intermolecular interactions has been generalized to the case when more than two subsystems are involved. This permits the calculations to be performed for systems consisting of several weakly interacting molecules, and it offers the possibility of introducing "bond functions" in the CHA framework. Sample calculations are presented for hydrogen fluoride chains of different lengths, which show the "collective effect" of the hydrogen bonding and its saturation as the chain length increases.

Original languageEnglish
Pages (from-to)6332-6335
Number of pages4
JournalJournal of physical chemistry
Volume100
Issue number15
DOIs
Publication statusPublished - Jan 1 1996

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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