Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

来自 dx.doi.org

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作者：

E.J. Baerends，D.E. Ellis，P. Ros

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摘要：

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.

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关键词：

Theoretical or Mathematical/ Hartree-Fock method molecular electronic structure self-consistent field methods/ computational procedure local exchange approximation charge distribution self consistent molecular Hartree Fock Slater calculations variational method SCF MO LCAO calculation/ A3110 General theory of structure, transitions and chemical binding in atoms and molecules A3120 Specific calculations and results for atoms and molecules