LCAO-MO-SCF calculations on LiH using gaussian basis set

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18 Citations (Scopus)


A series of calculations was carried out on LiH using Gaussian-type functions (GTF) to approximate the Hartree-Fock (HF) molecular orbitals in an LCAO expansion. Scaled orbital exponents on Li and optimized exponents on H were used. The calculated values approached the Hartree-Fock limit asymptotically very well. These encouraging results certainly justify the recent use of GTF's on small organic molecules.

Original languageEnglish
Pages (from-to)1849-1855
Number of pages7
JournalThe Journal of Chemical Physics
Issue number5
Publication statusPublished - Jan 1 1966

ASJC Scopus subject areas

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

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