MICHAEL GAUS (mgaus@wisc.edu) Nov 13th, 2012

GENERAL PURPOSE PARAMETER SET

name   requires    elements
3ob     -           C-H-N-O

short description:
DFTB3 files for bio and organic molecules

detailed description:
This set has been specifically designed for DFTB3 and supersedes the MIO
parameter set. Main improvements over MIO are improved geometries for 
non-covalent bonds as e.g. the hydrogen bond in the water dimer, a 
great reduction of the consistent overbinding and an overall improved
performance. Comprehensive benchmark tests can be found in [JCTC2012]. 

The following zeta and Hubbard derivative parameters should be used
for DFTB3 calculations (atomic units):
zeta: 4.00 (also called DampXHExponent)
C     -0.1492
H     -0.1857
N     -0.1535
O     -0.1575

RELEVANT PUBLICATIONS
[JCTC2012]   J. Chem. Theory Comput., 2013, 9 (1), pp 338–354.
             DOI: http://dx.doi.org/10.1021/ct300849w

PUBLICATIONS TO BE CITED
[JCTC2012]   J. Chem. Theory Comput., 2013, 9 (1), pp 338–354.
             DOI: http://dx.doi.org/10.1021/ct300849w

