Large-Scale Quantum Chemistry: A Practical Guide for Electronic Structure Calculations
| Author | : | |
| Rating | : | 4.27 (772 Votes) |
| Asin | : | 1439856559 |
| Format Type | : | paperback |
| Number of Pages | : | 240 Pages |
| Publish Date | : | 2014-07-18 |
| Language | : | English |
DESCRIPTION:
Antonio Mario Ferreira, Ph.D. Henry A. Kurtz is Professor and Dean of the Department of Chemistry at The University of Memphis, in Tennessee.. Jude Children’s Hospital in Memphis, Tennessee. is a Staff Scientist within the Department of Structural Biology at St
Kurtz is Professor and Dean of the Department of Chemistry at The University of Memphis, in Tennessee.. Henry A. About the AuthorAntonio Mario Ferreira, Ph.D. is a Staff Scientist within the Department of Structural Biology at St. Jude Children’s Hospital in Memphis, Tennessee
It also provides a rigorous comparison of large-scale results from the most important approximate methods commonly used today. 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. 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