Electronic Structure Modeling Connections Between Theory And Software

Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Softwareenables nonspecialists to employ computational methods in their own investigations.The text illustrates theoretical methods with numerical detail and model calculations. It clarifies what these modeling programs can do, their known pathologies, which ones are suited for specific kinds of projects, and how to reproduce them using the accompanying PC-LOBE bundled software. While elucidating gradient-based molecular structure optimization, the text reviews notable successes and unsolved problems or failures in electronic structure modeling. It also describes the theory and computation of circular dichroism and optical rotation, including magnetically induced optical phenomena.Offering an accessible introduction to computational methods, Electronic Structure Modelingpermits users to practice modeling with a full understanding of the algorithms that support their calculations.Shillady, Donald is the author of 'Electronic Structure Modeling Connections Between Theory And Software', published 2008 under ISBN 9780849384066 and ISBN 0849384060.