With the development of sophisticated program packages, advanced computational electronic-structure theory has become a practical tool for nonspecialists at universities and in industry. This book provides a technical account of the subject. Suitable for students and researchers alike, it provides extensive numerical examples and solutions at the end of each chapter and obtains important working equations of computational electronic-structure theory in detail, which readers are able to use to write a computer program. The methods used are supported by actual examples.

The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied...

The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied...