Turkish Journal of Physics
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.
DOI
-
Keywords
Open-shell system; Hartree-Fock theory; Determinantal wave function.
First Page
407
Last Page
414
Recommended Citation
GUSEINOV, I. I. and DEMİR, RAMAZAN (2001) "On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory," Turkish Journal of Physics: Vol. 25: No. 5, Article 3. Available at: https://journals.tubitak.gov.tr/physics/vol25/iss5/3
