Design and application of a multicoefficient correlation method for dispersion interactions

Timothy J. Giese, Darrin M. York

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The development of a MCCM-vdW method for the determination of accurate potential surfaces of rare gas dimers of He, Ne, and Ar based on high-level CCSD(T) reference curves over a large range of radial points is presented. The methods allow an accurate calculation of rare-gas dimer curves for significantly reduced computational effort and does not require the use of bond functions or counterpoise corrections. It is found that the stability of the MCCM-vdW parameters increases when the model is parameterized to simultaneously reproduce binding, HF-SCF, and correlation potential energies.

Original languageEnglish (US)
Pages (from-to)590-602
Number of pages13
JournalJournal of Chemical Physics
Volume120
Issue number2
DOIs
StatePublished - Jan 8 2004

All Science Journal Classification (ASJC) codes

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

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