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Full Description
An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.
Contents
Iterative methods; numerical integration; matrices; linear nonhomogenous simultaneous equations; curve fitting; multivariate least squares analysis; molecular orbital calculations - eigenvalues; molecular orbital calculations - eigenvectors; self-consistent field theory; molecular mechanics; molecular graphics; molecular quantum mechanics - the ab initio method; advanced semi-empirical molecular orbital theory; MNDO, AM1 and PM3.
