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Gaussian basis sets for molecular applications

Hill, J.G. (2013) Gaussian basis sets for molecular applications. International Journal of Quantum Chemistry, 113 (1). pp. 21-34. ISSN 0020-7608 (doi:10.1002/qua.24355)

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Abstract

The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom-centered, energy-optimized bases: atomic natural orbital, correlation consistent, polarization consistent, and def2. The terminology used for describing basis sets is briefly covered, along with an overview of the auxiliary basis sets used in a number of integral approximation techniques and an outlook on possible future directions of basis set design.

Item Type:Article
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Hill, Dr John
Authors: Hill, J.G.
Subjects:Q Science > QC Physics
Q Science > QD Chemistry
College/School:College of Science and Engineering > School of Chemistry
Journal Name:International Journal of Quantum Chemistry
ISSN:0020-7608
Published Online:29 October 2012

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