Accession Number : AD0770377
Title : Subroutines for the Calculation of CNDO/2 and Indo Monoatomic and Diatomic Energy Contributions, Wiberg Bond Indices, Total and Individual Orbital Overlap Populations.
Descriptive Note : Memorandum rept.,
Corporate Author : BALLISTIC RESEARCH LABS ABERDEEN PROVING GROUND MD
Personal Author(s) : Inatome,M. ; Schroeder,M. A.
Report Date : OCT 1973
Pagination or Media Count : 105
Abstract : 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)
Descriptors : *MOLECULAR ORBITALS, *MOLECULAR ENERGY LEVELS, *COMPUTER PROGRAMS, DIATOMIC MOLECULES, FORTRAN, DIPOLE MOMENTS, ELECTRON DENSITY, TABLES(DATA)
Subject Categories : Computer Programming and Software
Atomic and Molecular Physics and Spectroscopy
Distribution Statement : APPROVED FOR PUBLIC RELEASE