Electronic Structure Modeling: Connections Between Theory and Software

Carl Trindle, Donald Shillady

May 28, 2008 by CRC Press
Reference - 504 Pages - 69 B/W Illustrations
ISBN 9780849384066 - CAT# 8406

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Features

  • Illustrates the relationship between formal theoretical methods and the practical output using powerful electronic structure codes such as GAMESS, GAUSSIAN, ADF, deMon2k, and ACES
  • Reviews recent advances in density function theory and compares them to other methods
  • Provides direct access to open source electronic structure code
  • Presents electronic structure modeling methods in a unified matrix format
  • Solves and explains small-scale examples of Hartree–Fock and post-Hartree–Fock calculations
  • Describes criteria for choosing and applying the best methods for users’ own research

Summary

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 Software enables 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 Modeling permits users to practice modeling with a full understanding of the algorithms that support their calculations.