Theoretical and Computational Chemistry

Correlation consistent auxiliary basis sets in density fitting Hartree-Fock. The atoms sodium through argon revisited.



We present a series of auxiliary basis sets, for the elements Na to Ar, for use in density-fitted Hartree-Fock calculations with the correlation consistent cc-pV(n+d)Z orbital basis sets. Benchmarking on total molecular energies, reaction energies and the spectroscopic constants of the SO molecule demonstrate that the new sets address the deficiencies of using existing auxiliary sets in combination with these orbital basis sets. We also report auxiliary basis sets for Na and Mg matched to cc-pVnZ, along with recommendations for pairing auxiliary basis sets to the cc-pVnZ-F12 basis sets for Hartree-Fock calculations.


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Supplementary material

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Tables of supporting information
Details of the molecular test set, molecular energies summary statistics and HF reaction energies.
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Auxiliary sets
Auxiliary basis set parameters in Molpro format