Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems


Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.42, no.2, pp.177-189, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 42 Issue: 2
  • Publication Date: 2007
  • Doi Number: 10.1007/s10910-006-9090-0
  • Title of Journal : JOURNAL OF MATHEMATICAL CHEMISTRY
  • Page Numbers: pp.177-189

Abstract

In this study, the combined Hartree-Fock (HF) and Hartree-Fock-Roothaan equations are derived for multideterminantal single configuration states with any number of open shells of atoms, molecules and nuclei. It is shown that the postulated orbital-dependent energy and Fock operators are invariant to the unitary transformation of orbitals. This new methodology is based entirely on the spin-restricted HF theory. As an application of combined open shell theory of atomic-molecular and nuclear systems presented in this paper, we have solved Hartree-Fock-Roothaan equations for the ground state of electronic configuration C(1s(2)2s(2)2p(2)) using Slater type orbitals as a basis.