Gaussian geminal basis set optimization with crude SCF reference state

Ludwik Adamowicz, Andrzej J. Sadlej

Research output: Contribution to journalArticle

37 Scopus citations

Abstract

Gaussian geminal basis functions for second-order correlation energy calculations according to the Sinanoǧlu method are optimized with reference to rather crude SCF functions. The optimized geminal basis set is then used in a one-step calculation of the correlation energy with respect to the near-Hartree-Fock reference State. The numerical results for the beryllium atom indicate the usefulness of the proposed technique.

Original languageEnglish (US)
Pages (from-to)305-310
Number of pages6
JournalChemical Physics Letters
Volume48
Issue number2
DOIs
Publication statusPublished - Jun 1 1977
Externally publishedYes

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ASJC Scopus subject areas

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

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