Hybrid RHF/MP2 geometry optimizations with the Effective Fragment Molecular Orbital Method
Chemical Physics
2014-03-05 v3
Abstract
The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by chorismate mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.
Keywords
Cite
@article{arxiv.1305.0676,
title = {Hybrid RHF/MP2 geometry optimizations with the Effective Fragment Molecular Orbital Method},
author = {Anders S. Christensen and Casper Steinmann and Dmitri G. Fedorov and Jan H. Jensen},
journal= {arXiv preprint arXiv:1305.0676},
year = {2014}
}
Comments
11 pages, 3 figures