Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
Abstract
By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed. Our resulting LC hybrid functionals, omegaM06-D3 and omegaB97X-D3, are shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, frontier orbital energies, fundamental gaps, and long-range charge-transfer excitations, when compared with common global and LC hybrid functionals. Relative to omegaB97X-D [Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615], omegaB97X-D3 (reoptimization of omegaB97X-D with improved dispersion corrections) is shown to be superior for non-bonded interactions, and similar in performance for bonded interactions, while omegaM06-D3 is shown to be superior for general applications.
Cite
@article{arxiv.1211.0387,
title = {Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections},
author = {You-Sheng Lin and Guan-De Li and Shan-Ping Mao and Jeng-Da Chai},
journal= {arXiv preprint arXiv:1211.0387},
year = {2013}
}
Comments
accepted for publication in J. Chem. Theory Comput., DOI: 10.1021/ct300715s (2012)