THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Gilda H. Loew and Donald S. Berkowitz, Stanford University School of Medicine, Stanford, California 94305

This is a somewhat modified version of QCPE 141.

This version of QCPE's CNINDO program (QCPE 141) uses a Mulliken Population Analysis to determine atomic bond densities (atomic orbital overlap populations). The equation used is as follows:

Where: B. D. = the bond density between atom A and atom B. i = an index over all occupied MOs. j = an index over AOs on atom A. k = an index over AOs on atom B. = the LCAO for AO rj on atom A in the ith MO. = the KCAO for AO sk on atom B in the ith MO. = the overlap between the rth AO on atom A and the sth AO on atom B. N(i) = the occupancy of the ith MO. FORTRAN IV (IBM 360) Lines of Code: 2041 Recommended Citation: G. H. Loew and D. S. Berkowitz, QCPE 11, 242 (1974).