Static mean-field theory for molecular vibrations: Self-consistent correlation corrections

Liyang Shen*, R. B. Gerber, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

We present an improvement to the self-consistent field (SCF) scheme for coupled vibrations, assuming that the correction to the SCF wavefunction can also be approximately written as a product of single-mode functions. This defines a self-consistent correlations method, whose computational effort scales linearly with the mode number. We test the method by a series of model computations on nonbending triatomics in local coordinates. The scheme seems to be simple and general for correcting SCF wavefunctions for coupled anharmonic vibrations.

Original languageEnglish (US)
Pages (from-to)119-126
Number of pages8
JournalChemical Physics Letters
Volume155
Issue number1
DOIs
StatePublished - Feb 17 1989

ASJC Scopus subject areas

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

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