Quantum chemical calculation methods and applications

Author: Lin Menghai
Publisher:
Publish Date: 2004-05-01
Features: This book primarily introduces the theoretical foundations necessary for quantum chemical calculations, including ab initio methods such as molecular orbital theory, valence bond theory, and density functional theory, as well as some semi-empirical methods. It also provides practical application examples based on computational practice. Additionally, it briefly introduces computational methods developed in the international theoretical community in recent years, such as combinatorial methods, genetic algorithms, and neural networks.