### Abstract

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.

Original language | English (US) |
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Pages (from-to) | 41-51 |

Number of pages | 11 |

Journal | Chemical Physics |

Volume | 2 |

Issue number | 1 |

DOIs | |

State | Published - Jan 1 1973 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

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## Cite this

Baerends, E. J., Ellis, D. E., & Ros, P. (1973). Self-consistent molecular Hartree-Fock-Slater calculations I. The computational procedure.

*Chemical Physics*,*2*(1), 41-51. https://doi.org/10.1016/0301-0104(73)80059-X