Large-Scale Quantum Chemistry: A Practical Guide for Electronic Structure Calculations

Written for scientists and students in the areas of computational chemistry, computational biology, materials science, and pharmacology, this reference serves as a guide to the pitfalls and special considerations required to properly perform large-scale calculations of molecular structure and properties. It also provides a rigorous comparison of large-scale results from the most important approximate methods commonly used today. The first to examine in detail the differences between approximate methods and traditional electronic structure calculations, this reference helps researchers approach the field of computational modeling of molecular systems. Includes a CD-Rom with sample scripts, data sets, and worked examples