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

Abstract

Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also find that aVnZ-F12 basis sets, originally developed with anionic systems in mind, appear to be superior for noncovalent interactions as well, and propose a suitable CABS sequence for them.

arXiv commentAIP Conference Proceedings, in press (ICCMSE-2017 proceedings), 4 pages

References in corpus (2)

• Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
• The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

Cited by in corpus (3)

• The aug-cc-pVnZ-F12 Basis Set Family: Correlation Consistent Basis Sets for Explicitly Correlated Benchmark Calculations on Anions and Noncovalent Complexes
• The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit
• Energetics of (H2O)20 Isomers by means of F12 Canonical and Localized Coupled Cluster Methods