Compact all-electron correlation consistent basis sets (cc-pVNZ and related) were previously designed by Mahler and Wilson for use with ab initio computational methods. Previous studies by Mahler, Determan and Wilson, show while these basis sets show smooth monotonic convergence when used in conjunction with ab initio methods, the same is not always true for Density Functional Approximations (DFAs).  Because of their pan-periodic versatility, it is desirable to ‘fit’ the correlation consistent basis sets to an efficient alternative to ab initio methods: Instead of approximating the Schrodinger equation, DFT instead relies on the electron density thus making it more efficient for larger systems. The purpose of this research was to recontract and reoptimize all-electron Dunning basis sets for the 5p elements (In-Xe) to be used with various density functional approximations (DFAs). The DFAs selected are PBE, BLYP, TPSS and their hybrid counterparts, PBE0, B3LYP, TPSSh, respectively. These have been tested for accuracy for bond lengths and dissociation energies of diatomics with one or both atoms coming from the 5p block. Furthermore, these have been tested on a molecular data set composed of thermochemical properties of organometallics where the metal is a 5p element.

Correlation consistent basis sets designed for density functional theory: 5-p block elements

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