Subroutines for the Calculation of CNDO/2 and Indo Monoatomic and Diatomic Energy Contributions, Wiberg Bond Indices, Total and Individual Orbital Overlap Populations.
BALLISTIC RESEARCH LABS ABERDEEN PROVING GROUND MD
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Six computer subroutines have been written in FORTRAN IV for the calculation of monoatomic and diatomic energies, total overlap populations, contribution of each orbital to the total overlap populations and total Wiberg bond indices. Author
- Computer Programming and Software
- Atomic and Molecular Physics and Spectroscopy