This book offers an introduction to computational chemistry, molecular orbital calculations and molecular mechanics. Hands-on problems in molecular mechanics, semi-empirical, ab initio and MO calculations are given. The need for a 2nd edition is dictated by the fast development of hardware and software over the past 3 years. It covers the great advances made in both hardware and software.





A sophisticated background is not assumed in either mathematics or computer programming. Where needed, the mathematical substructure is built up gradually. The book includes a disk with about 50 complete projects and selected output files suitable for self- study.