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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.
|Glasgow Author(s):||Hill, Dr John|
|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|
|Published Online:||29 October 2012|