THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Chin-Yan Yeh, Illinois Institute of Technology, Chicago, Illinois 60616

This program reads a chemical structure by a technique similar to that used by the Chemical Abstracts Service in identifying compounds for their registry system. The program then calculates atomic partial charges using Del Re's theory. Essentially, the calculation is based on semi-empirical molecular orbital theory.

The program can handle H, C, N, O, F, S, and Cl as constituent atoms.

FORTRAN V (UNIVAC 1108) Lines of Code: 93 Recommended Citation: C.-Y. Yeh, QCPE 11, 227 (1973).