(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
[original mio set, halogen additions]

(c) 2017, Thomas Frauenheim, Universität Bremen
[original pbc set, halogen additions]

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DESCRIPTION: 

This parametrization for Cl, Br and I is compatible with previous
parametrizations for

- organic molecules (H, C, N, O, P, S) - mio-1-1
- fluorine - pbc-0-3

Repulsive potentials were parametrized for bonds X-C, X-H, X-O, X-N as well as
interhalogen bonding.

Note that no repulsive potentials were developed for interactions X-P and X-S;
therefore, molecules with such covalent bonds cannot be described with the
current parametrization.

Focus is on the description of halogenated organic molecules.
While the C-X interactions have been parametrized on single molecules CH3-X,
testing shows that the performance is good for a wide range of organic molecules
containing halogen atoms.

Diatomic molecules of halogens are described well, however featuring large
overbinding of up to 30-40 kcal/mol.

Molecules containing halogens and oxygen feature a quite large overbinding, too.
Still, the geometries are good except for e.g. HXO2. For details, see the
referenced article.

Vibrational frequencies are acceptable as well.  Although a basis set composed
of s- and p-orbitals only is used for halogens, the description of these
hypervalent molecules is fair, although the atomic charges are overestimated
largely.

The performance for molecules containing halogens and nitrogen is slightly
better than for the halogen oxides and oxoacids, with an exception being
constituted by molecules containing both nitrogen and oxygen atoms.

RELEVANT PUBLICATIONS

[PRB98] Phys. Rev. B 58, 7260 (1998).
[JMS01] J. Mol. Struc. (THEOCHEM) 541, 185 (2001).
[JCTC2011] J. Chem. Theor. Comput. 7, 931 (2011).
[JCTC2013] J. Chem. Theor. Comput. 9, 2939 (2013).

REQUIRED REFERENCES

O-N-C-H	     	[PRB98]
S-(O,N,C,H,S) 	[JMS01]
P-(O,N,C,H,S,P)	[JCTC2011]
(Br,Cl,I,F)-*	[JCTC2013]


IMPORTANT: The parameters excluding the halogens are generated as in the
original mio-1-1 and pbc-0-3 sets. Nevertheless, perform calculations using
exclusively parameter files contained in this package, even for pairs of
chemical elements for which corresponding parameter files are available in the
original sets.  Combination of parameter files from the current set and any
previous ones could lead to difficulties in the diagonalizer routine due to
different sign convention and small numerical differences in the integrals.