The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new development

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the ne

For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental me

Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among cur