MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)
Chemical Physics
2017-12-27 v2
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.
Keywords
Cite
@article{arxiv.1705.01891,
title = {MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)},
author = {Nitai Sylvetsky and Manoj Kumar Kesharwani and Jan M. L. Martin},
journal= {arXiv preprint arXiv:1705.01891},
year = {2017}
}
Comments
AIP Conference Proceedings, in press (ICCMSE-2017 proceedings), 4 pages