A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems

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Abstract

The simple and efficient a priori BSSE-free SCF method (CHA/F) proposed in the previous parts of this series is extended to the case of open-shell systems treated at the single-determinant UHF level of theory. The appropriate equations were derived and sample calculations are presented on three different (H3+ ⋯ H, H2O ⋯ H, and CH4 ⋯ H) systems.

Original languageEnglish
Pages (from-to)151-158
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume68
Issue number3
DOIs
Publication statusPublished - Jan 1 1998

ASJC Scopus subject areas

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

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