HANDBOOK OF COMPUTATIONAL QUANTUM CHEMISTRY

Book Details

• Author: David B. Cook

• Publisher: Dover

• Edition: Illustrated

• Binding: Paperback

• Format: Illustrated

• Number of Pages: 805

• Release Date: 02-08-2005

• ISBN: 9780486443072

• Package Dimensions: 8.5 x 5.5 x 1.9 inches

• Languages: English

About the Book

"Handbook of Computational Quantum Chemistry" is an essential resource for upper-level undergraduates and graduate students interested in quantum chemistry and molecular modeling. This comprehensive text offers a blend of theoretical insights and practical applications, making complex concepts accessible for readers with various backgrounds.

Key Topics Covered:

• Hartree-Fock Method: Understanding the matrix SCF equations and their implementation.

• Molecular Symmetry: The role of symmetry orbital transformations in quantum chemistry.

• Density Functional Theory: A modern approach to quantum chemistry.

• Molecular Modeling: Practical applications in drug and catalyst design.

• Kohn-Sham Equations: A key topic in computational quantum chemistry.

This text also delves into advanced subjects such as open shells, population analysis, multi-determinant methods, and time-dependent perturbations, offering students a well-rounded understanding of the quantum mechanical foundations behind molecular systems and computational chemistry.

It is a perfect blend of practical and theoretical knowledge for those diving into the world of computational quantum chemistry.