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

Authors : I. I. GUSEINOV, Ramazan DEMİR

Pages : 407-414

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Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Slater method is modified for the evaluation of determinantal wave functions appearing in open-shell Hartree-Fock insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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