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20222026
most citedSigma basis sets: a new family of GTO basis sets for molecular calculations

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physics.comp-ph2025

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

Ignacio Ema, Jesús San-Fabián, Guillermo Ramírez +2

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 en…