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J. Grant Hill Gaussian basis sets for molecular applications International Journal of Quantum Chemistry 113

Version of Record online: 29 OCT 2012 | DOI: 10.1002/qua.24355

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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.

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