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We have developed a new basis set family, denoted aug-cc-pVnZ-F12 (oraVnZ-F12 for short), for explicitly correlated calculations. The sets includedin this family were constructed by supplementing the corresponding cc-pVnZ-F12sets with additional diffuse functions on the higher angular momenta (i.e.,additional d-h functions on non-hydrogen atoms, and p-g on hydrogen), optimizedfor the MP2-F12 energy of the relevant atomic anions. The new basis sets havebeen benchmarked against electron affinities of the first- and second-rowatoms, the W4-17 dataset of total atomization energies, the S66 dataset ofnoncovalent interactions, the BEGDB water clusters subset, and the WATER23subset of the GMTKN24 and GMTKN30 benchmark suites. The aVnZ-F12 basis setsdisplayed excellent performance, not just for electron affinities but also fornoncovalent interaction energies of neutral and anionic species. AppropriateCABS (complementary auxiliary basis sets) were explored for the S66 noncovalentinteractions benchmark: between similar-sized basis sets, CABS were found to bemore transferable than generally assumed.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

The aug-cc-pVnZ-F12 Basis Set Family: Correlation Consistent Basis Sets  for Explicitly Correlated Benchmark Calculations on Anions and Noncovalent  Complexes