Intermolecular interactions using small basis sets: Perturbation theory calculations avoiding basis set superposition error

Péter R. Śurján, Raymond A. Poirier

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

As preliminary numerical examples, we report some calculations on intermolecular interactions using a new method of perturbation theory introduced recently. The He...He, LiH...LiH and water-water interactions are studied with small basis sets. The essential feature of the method is that it eliminates basis set superposition errors without any a posteriori collection. Within the range of applicability of the perturbational treatment, the results may be superior to standard vibrational calculations which suffer from large basis set superposition errors.

Original languageEnglish
Pages (from-to)358-362
Number of pages5
JournalChemical Physics Letters
Volume128
Issue number4
DOIs
Publication statusPublished - Aug 1 1986

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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