Computational Chemistry Using the PC
- ISBN-10
- 047118599X
- ISBN-13
- 9780471185994
- Category
- Science
- Language
- English
- Published
- 1995-01-18
- Publisher
- Wiley-VCH
- Author
- Donald W. Rogers
Description
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.
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