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Reduced SIGMA Basis Sets: a new family of SIGMA basis sets for molecular calculations
Published 7 Jul 2025 in physics.comp-ph | (2507.04975v1)
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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