Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

22 December 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

New aug-cc-pVnZ-PP-F12 basis sets (n = D, T, Q) for the heavy p-block elements, Ga–Kr, In–Xe, and Tl–Rn, have been developed by augmenting the cc-pVnZ-PP-F12 sets with additional higher angular momentum diffuse functions. These basis sets have been optimized for use in explicitly correlated F12 calculations, and matching auxiliary basis sets for density fitting of conventional and F12 integrals have also been developed. The new sets have been validated with benchmark CCSD(T)-F12b calculations of electron affinities, where an accelerated convergence to the complete basis set limit is evident. The effect of the additional diffuse functions on electron affinities is shown to be comparable to the effect of correlating the outer-core d electrons.

Keywords

basis sets
explicit correlation
electron affinities

Supplementary materials

Title
Description
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Title
Main supplementary materials document
Description
Contains information on interpolation of exponents, additional data on density fitting and RI errors, and the final composition of the OptRI auxiliary sets.
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Title
Basis sets
Description
Zip archive containing the basis sets developed in this work, in Molpro format
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Energies
Description
Absolute energies of neutral atoms and anions used to calculate the electron affinities.
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