Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

ABSTRACT: Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encou

SUBMITTER: Gruden M 

PROVIDER: S-EPMC5554453 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature