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242. CNINDO: With Bond Density Calculation
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). |