Computational Quantum Chemistry

Résumé du livre

Ab initio calculations are playing an increasingly important role in all areas of experimental, theoretical and physical chemistry. The aim of this text is to provide a brief, easy to follow introduction to this area, where complex computer driven calculations can often be bewildering for the newcomer. Computational Quantum Chemistry can be used as a text, and should be of great value to those starting research or on specialist courses involving ab initio calculations. It does not deal with the in-depth theory, but with the application of these methods to the validation of experimental work by the use of computer models.