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Advanced Structural Inorganic Chemistry$
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Wai-Kee Li, Gong-Du Zhou, and Thomas Mak

Print publication date: 2008

Print ISBN-13: 9780199216949

Published to Oxford Scholarship Online: May 2008

DOI: 10.1093/acprof:oso/9780199216949.001.0001

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Computational Chemistry

Computational Chemistry

Chapter:
(p.140) 5 Computational Chemistry
Source:
Advanced Structural Inorganic Chemistry
Author(s):

Wai-Kee Li

Gong-Du Zhou

Thomas Chung Wai Mak

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199216949.003.0005

This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by two ‘parameters’: the basis set employed and the level of electron correlation adopted. These two topics are discussed in some detail. Density functional theory is also discussed, which has gained popularity in recent years. After describing these computational methods, a brief assessment on the performance of various levels of theory in yielding structural parameters, vibrational frequencies, and energetic quantities is given. Finally, a few examples are selected from recent literature to show how computations complement experiments to arrive at meaningful conclusions.

Keywords:   ab initio methods, basis set, configuration interaction, correlation energy, coupled cluster method, density functional theory, diffuse function, minimal basis set, polarization function, semi-empirical methods

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