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

TL;DR

This paper investigates the transferability and effectiveness of complementary auxiliary basis sets in F12 calculations, demonstrating their suitability for noncovalent interactions and proposing a new CABS sequence.

Contribution

It reveals the transferability of CABS across basis sets and introduces a new CABS sequence optimized for aVnZ-F12 basis sets in noncovalent interaction calculations.

Findings

CABS are more transferable than previously assumed.

aVnZ-F12 basis sets are effective for noncovalent interactions.

Proposed CABS sequence improves F12 calculations.

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.