Computational quantum chemistry was born in the mid 1960s, and had by the early 1980s achieved considerable status as a structural tool within chemistry. The fi

This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the

A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of the

At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry w