Basis set generation for the SCF calculation

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

A method for basis set generation for SCF calculations is proposed. Using SCF orbitals and orbital energies obtained in the extended basis set the Fock operator can be expressed as its spectral resolution. The sum of differences between occupied orbital energies and corresponding eigenvalues obtained by the diagonalization of this operator in the new smaller basis set is a criterion of the quality of this new set. The present method consists of the minimization of this sum by changing the parameters that determine the new basis functions. An example of the optimization of the different Gaussian basis sets for the LiH molecule is described.

Original languageEnglish (US)
Pages (from-to)545-551
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume19
Issue number4
DOIs
StatePublished - 1981
Externally publishedYes

ASJC Scopus subject areas

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

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