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

By Antonio Mario Ferreira and Henry Allan Kurtz

Written for scientists and students in the areas of computational chemistry, computational biology, materials science, and pharmacology, this reference is 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, the book includes a CD with sample scripts, data sets, and worked examples.

• Format: Hardcover
• Language: English
• ISBN: 1439856559
• ISBN13: 9781439856550
• Release Date: December 2024
• Publisher: CRC Press
• Length: 240 Pages