On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory

Authors: I. I. GUSEINOV, RAMAZAN DEMİR

Abstract: Slater method is modified for the evaluation of determinantal wave functions appearing in open-shell Hartree-Fock (HF) theory [1]. Using modified Slater method we have calculated, as an example, the orbital energies and the wave functions of terms obtained from the electronic configuration of a ground state of an N-atom system in the Hartree-Fock-Roothaan (HFR) approximation. The modified determinantal method introduced in this paper can be of considerable help and importance in the simplification and calculation of atomic and molecular electronic structure.

Keywords: Open-shell system; Hartree-Fock theory; Determinantal wave function.

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