Abstract: Comp. Phys. Commun. 96 (1996) 152-166

C. Pisani and U. Birkenheuer
VI. Unrestricted Hartree-Fock treatment of paramagnetic defects in non-magnetic crystals
Comp. Phys. Commun. 96 (1996) 152-166.
[Aug. 1996]

Abstract:

This paper, the sixth in a series devoted to the presentation of the program EMBED, illustrates the generalization of the perturbed-cluster equations to the case of spin-polarized defects, and the incorporation of this additional facility in the EMBED program. Different possibilities are discussed as concerns the preparation of an initial guess for the selected spin-polarized configuration, and it is shown how the program can track a selected spin-orbital with an occupation number determined from the input throughout the SCF cycle. Preliminary data concerning the F-center in LiF and the Mg 1s core hole in an MgO monolayer are provided as examples.