Gaussian basis sets for molecular applications

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...

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Bibliographic Details
Published in:International journal of quantum chemistry 2013-01, Vol.113 (1), p.21-34
Main Author: Hill, J. Grant
Format: Article
Language:English
Subjects:
basis sets
Chemistry
Cholesky decomposition
correlation consistent
density fitting
Physical chemistry
polarization consistent
Quantum physics
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Summary: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. © 2012 Wiley Periodicals, Inc. The choice of Gaussian basis set in a molecular calculation plays a large role in the ultimate accuracy of the results and the associated computational cost. This article reviews recent developments in basis set design, focusing on atom‐centered, energy‐optimized families. The overall goal is to allow informed choices of basis set to be made.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.24355