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Complementary auxiliary basis sets for F12 explicitly correlated calculationsappear to be more transferable between orbital basis sets than has beengenerally assumed. We also find that aVnZ-F12 basis sets, originally developedwith anionic systems in mind, appear to be superior for noncovalentinteractions as well, and propose a suitable CABS sequence for them.

MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)