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

TL;DR

This paper introduces reduced SIGMA basis sets, a new family of Gaussian-type basis sets designed to improve computational efficiency and convergence in large molecular systems by reducing linear dependencies.

Contribution

The paper presents a novel family of SIGMA basis sets that decrease linear dependencies and computational costs, enhancing performance in large-scale molecular calculations.

Findings

Reduce linear dependencies in large systems

Improve convergence in molecular calculations

Lower computational costs

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.