Hill, J.G. (2013) Gaussian basis sets for molecular applications. International Journal of Quantum Chemistry, 113(1), pp. 21-34. (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: | Articles |
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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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