Work

Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets

Year: 2024

Type: article

Abstract: A widely used procedure for obtaining the complete-basis set (CBS) limit of an electronic structure method is extrapolating results from a sequence of correlation-consistent basis sets. A recent study by Xi et al. trained two-point extrapolation schemes against a new extensive dataset using aug-cc-pVXZ (X = D, T, Q, 5, and 6) basis set pairs. Their results were very promising, providing a significant improvement over previous two-point extrapolation schemes. The present work shows that equally good results can be obtained at lower cost by using the smaller jun-cc-pVXZ or jul-cc-pVXZ basis sets, which contain fewer diffuse functions. Using the smaller jun and jul basis sets to extrapolate to the CBS limit provides a good compromise between accuracy and computational cost.

Source: The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.4c04710

Authors: Aiswarya M. Parameswaran, Antonio Fernández-Ramos, Donald G. Truhlar

Institutions: University of Minnesota, Universidade de Santiago de Compostela

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Ministerio de Ciencia, Tecnología e Innovación Productiva, Xunta de Galicia, European Regional Development Fund, Basic Energy Sciences

Awards: G1360449068, G5395523542, G6818627905