Affiliation:
1. Institut für elektronische Datenverarbeitung, München
Abstract
It is not always easy to give a paper on the applications of certain computing techniques to a highly specialized branch of science. On the other hand, theoretical chemistry is already one of the biggest "customers" of numerical computing in science and offers a wide potential of nonnumerical problems to be solved as well. Being an independent software house eager to gain practical experience in this rather new field of computing, we were very glad that wie could start on some real-world scientific problems rather than implementing yet another formula manipulation system of doubtful practical use. The purpose of this paper is to present a rough overview of theoretical chemistry and the kind of formula manipulation the practical worker encounters in this field of science.
Publisher
Association for Computing Machinery (ACM)