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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section10


155. AFIT: Molecular Orbital Calculations by the Jacobi Method

by Ernest A. Dorko and Harvey T. Nielsen, Air Force Institute of Technology, Wright-Patterson Air Force Base, Dayton, Ohio 45433

The AFIT program performs LCAO-MO calculations by a refined w-technique. The programs calculates bond lengths, bond orders, electron densities, free valence indices, and p-binding energies for unsaturated hydrocarbon molecules, radicals, and ions (both alternant and nonalternant).

FORTRAN IV Lines of Code: 715 Recommended Citation: E. A. Dorko and H. T. Nielsen, QCPE 11, 155 (1970).


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