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

摘要

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.