# 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.

## Key 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.

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Source: https://tomesphere.com/paper/1705.01891