Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.

ABSTRACT: We report the parametrization of the approximate density functional tight binding method, DFTB3, for sulfur and phosphorus. The parametrization is done in a framework consistent with our previous 3OB set established for O, N, C, and H, thus the resulting parameters can be used to describe a broad set of organic and biologically relevant molecules. The 3d orbitals are included in the parametrization, and the electronic parameters are chosen to minimize errors in the atomization energies. The parameters are tested using a fairly diverse set of molecules of biological relevance, focusing on the geometries, reaction energies, proton affinities, and hydrogen bonding interactions of these molecules; vibrational frequencies are also examined, although less systematically. The results of DFTB3/3OB

SUBMITTER: Gaus M 

PROVIDER: S-EPMC3985940 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature