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Computational chemistry using modern electronic structure methods

Computational chemistry using modern electronic structure methods

Withnall, Robert, Chowdhry, Babur Z., Bell, Stephen and Dines, Trevor J. (2007) Computational chemistry using modern electronic structure methods. Journal of Chemical Education, 84 (8). pp. 1364-1370. ISSN 0021-9584 (Print), 1938-1328 (Online) (doi:

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In this article we provide a concise introduction to modern quantum chemical methods for molecular modeling and the calculation of molecular properties. We show that ab initio methods, which include treatment of electron correlation, lead to calculations of molecular geometries and spectroscopic properties that are very close to experimental data. The required input for an electronic structure calculation is discussed in detail, in particular how atomic orbitals may be represented by Gaussian basis functions and how the molecular geometry can be represented by the Z-matrix method. The results of some calculations on simple molecules are presented, enabling a comparison to be made between three popular methods, with various basis sets, and experimental data.

Item Type: Article
Uncontrolled Keywords: density functional theory, computational chemistry, Gaussian, review
Faculty / School / Research Centre / Research Group: Faculty of Engineering & Science
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Last Modified: 14 Oct 2016 09:12

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