Molecular Symmetry and Computational Quantum Chemistry

A comprehensive review of molecular symmetry topics, presenting their practical applications in the context of computational quantum chemistry

This book explores the various symmetries that appear in calculations of molecular electronic structures and properties and how they can be used to both analyze results and simplify calculations. Aspects of computer implementation are discussed, with particular reference to the cost benefits of utilizing symmetry. Overall, the target of this book is the intersection of symmetry and molecular electronic structure.

The highly qualified author uses simple language and a clear and logical layout of topics to make the book relevant to all involved in the field of computational chemistry. Content is also cross-referenced, resulting in a cohesive and guided approach throughout. Sample topics covered in the book include:



How the use of various molecular symmetries can reduce the cost of calculations as well as ensure that the computed results correspond to a particular quantum state of interest
How the user can use molecular symmetry in a paper-and-pencil context to design calculations
How modern computer programs implement internally the use of symmetry
The many modern practical applications of molecular symmetry

Graduate students, postdocs, and other researchers in computational quantum chemistry can use this book as a complete resource to understand how molecular symmetry intersects with their chosen disciplines.