Reduced SIGMA Basis Sets: a new family of SIGMA basis sets for molecular calculations
Computational Physics
2025-07-08 v1
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.
Keywords
Cite
@article{arxiv.2507.04975,
title = {Reduced SIGMA Basis Sets: a new family of SIGMA basis sets for molecular calculations},
author = {Ignacio Ema and Jesús San-Fabián and Guillermo Ramírez and Rafael López and José Manuel García-de-la-Vega},
journal= {arXiv preprint arXiv:2507.04975},
year = {2025}
}
Comments
6 pages, 2 figures, 3 tables and an ancillary file with the basis sets in MOLPRO format