Optimized virtual orbital space for high-level correlated calculations. II. Electric properties

Ludwik Adamowicz, Rodney J. Bartlett, Andrzej J. Sadlej

Research output: Contribution to journalArticle

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Abstract

The optimized virtual orbital space (OVOS) technique recently proposed for high-level correlated calculations of energy surfaces, is shown to be nearly as efficient for electric field properties. In particular, the polarizability of F-, and the dipole moment and polarizability of FH as a function of internuclear separation are studied. A reduction of the virtual space to about one-half has a negligible effect on the dipole moment and polarizabilities for FH and F- examples. A further reduction to one-quarter is reliable when augmented with the exact second-order result, obtained as a by-product of the OVOS generation. This enables the extension of high-level correlated methods to systems at least 2-4 times larger than those that could be accurately studied using the full space of virtual orbitals.

Original languageEnglish (US)
Pages (from-to)5749-5758
Number of pages10
JournalThe Journal of Chemical Physics
Volume88
Issue number9
DOIs
StatePublished - Jan 1 1988

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ASJC Scopus subject areas

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

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