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arXiv · 2207.02782

Sigma basis sets: a new family of GTO basis sets for molecular calculations

Ignacio Ema·Guillermo Ramírez·Rafael López·José Manuel García de la Vega
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Abstract

A new family of Gaussian-type basis sets named sigma basis sets is presented and preliminarily tested. Sigma basis sets for H, C, N, O and P are reported and their performance is tested in some atomic and molecular calculations.

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Ignacio Ema, Guillermo Ramírez, Rafael López, José Manuel García de la Vega. 2022-07-06. Sigma basis sets: a new family of GTO basis sets for molecular calculations. https://arxiv.org/abs/2207.02782

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