A numerical-variational computational scheme for performing self-consistent molecular MO LCAO calculations in the HFS model is presented. The local exchange approximation is used, but the usual muffin-tin approximation for potentials or densities is avoided. Procedures specifically optimized for treating large systems, such as transition-metal complexes, are developed. Some illustrative results are given for small molecules. We show that one-electron energies can be calculated rapidly and that the charge distribution is also easily obtained. Total energies, and therefore optim- ized molecular geometries, require more computation time.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry