ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A recently proposed scheme based on the variation-iteration method is applied to the solution of the Hartree-Fock equations for atomic systems. The procedure depends on the repeated application of a Green's integral operator which involves a single numerical quadrature at each stage. The integrations are performed by means of a prescription described in a recent paper by the present authors and it is shown that the parallel philosophies of the self-consistent field and the variation-iteration approaches combine quite naturally. Representative calculations are carried out on three-and four-electron systems and the flexibility of the proposed scheme is demonstrated by considering solutions of various forms of the SCF equations.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120207
