Distributed Gaussian basis sets: Variationally optimized s-type sets for the open-shell systems HeH and BeH

VN Glushkov, S Wilson*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

21 Citations (Scopus)

Abstract

Distributed basis sets of s-type Gaussian functions are determined by invoking the variation principle for the restricted open-shell matrix Hartree-Fock ground states of the open-shell molecular systems HeH and BeH for nuclear separations of 1.500 bohr and 2.500 bohr, respectively. The calculated energy expectation values supported by these distributed basis sets are compared with the energies obtained from finite difference open-shell Hartree-Fock calculations. The restricted open-shell matrix Hartree-Fock calculations are performed by means of the asymptotic method. The accuracy of the approximations to the energy expectation values supported by the distributed basis sets of s-type Gaussian functions is comparable with that attained in previous studies of closed-shell systems. The parameters, that is, the exponents and positions defining the variationally optimized distributed basis sets, are presented and discussed. (C) 2004 Wiley Periodicals, Inc.

Original languageEnglish
Pages (from-to)903-913
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume99
Issue number6
DOIs
Publication statusPublished - 20-Sep-2004
Event7th European Workshop on Quantum Systems in Chemistry and Physics (QSCP 7) - , Slovakia
Duration: 10-Sep-200215-Sep-2002

Keywords

  • Gaussian basis set
  • distributed Gaussian basis set
  • floating spherical Gaussian basis set
  • asymptotic method
  • open shells
  • HARTREE-FOCK CALCULATIONS
  • FINITE BASIS-SET
  • ELECTRONIC-STRUCTURE CALCULATIONS
  • PLESSET PERTURBATION-THEORY
  • SELF-CONSISTENT-FIELD
  • LCGO-MO-VERFAHREN
  • ALGEBRAIC-APPROXIMATION
  • DIRAC-EQUATION
  • GROUND-STATE
  • DIATOMIC-MOLECULES

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