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arXiv · 2507.04975

Reduced SIGMA Basis Sets: a new family of SIGMA basis sets for molecular calculations

Ignacio Ema·Jesús San-Fabián·Guillermo Ramírez·Rafael López·José Manuel García-de-la-Vega
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Abstract

A new family of Gaussian-type SIGMA basis sets, termed reduced SIGMA basis sets, is introduced and preliminarily tested. Sharing the same composition as Dunning basis sets, they enhance performance by reducing linear dependencies in large systems, thereby improving convergence and lowering computational costs for such systems.

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Ignacio Ema, Jesús San-Fabián, Guillermo Ramírez, Rafael López, José Manuel García-de-la-Vega. 2025-07-07. Reduced SIGMA Basis Sets: a new family of SIGMA basis sets for molecular calculations. https://arxiv.org/abs/2507.04975

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