Dyall relativistic 5z basis sets for the p-block elements

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Authors: Kenneth G. Dyall, Marten Luit Reitsma, Anastasia Borschevsky
Cited by: 0

Abstract

This zip file contains the files of exponents of the quintuple-zeta (5z) basis sets for the elements of the p block, given in the format required by the Dirac program. The elements covered are B - Ne, Al - Ar, Ga - Kr, In - Xe, Tl - Rn, Nh - Og. Three types of basis set are provided. The dyall.v5z basis sets include correlating functions for the valence shell only (ns and np, where n is the principal quantum number). The dyall.cv5z basis sets include correlating functions for the n and n-1 shells, and the dyall.ae5z basis sets include correlating functions for all shells. In addition, diffuse functions are added to these in the dyall.av5z, dyall.acv5z, and dyall.aae5z basis sets. The 4p_element_fix version fixes duplicate i exponents for the 4p elements by replacing the first of the two with the correct value.

Fields of Study & Subjects

Advanced Chemical Physics Studies Atomic and Molecular Physics Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
23 January 2026
Document type
Dataset