Computationally efficient double hybrid density functional theory using dual basis methods
Chemical Physics
2015-03-27 v1
Abstract
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the performance of dual basis methods for the calculation of conformational energy changes in C-C alkanes and for the S22 set of noncovalent interaction energies. The dual basis methods, combined with resolution-of-the-identity second-order M{\o}ller-Plesset theory, are shown to give results in excellent agreement with conventional methods at a much reduced computational cost.
Keywords
Cite
@article{arxiv.1503.07725,
title = {Computationally efficient double hybrid density functional theory using dual basis methods},
author = {Jason N. Byrd and John A. Montgomery},
journal= {arXiv preprint arXiv:1503.07725},
year = {2015}
}