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SPECIFIC PURPOSE PARAMETER SET
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(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
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required references are specified in this file and must be included in resulting works.


Description
===========

name          requires    elements
3obmod:hh     3ob         H-H

short description
modified H-H for 3ob (for H2)

detailed description:
Necessary to describe the absolute energy of the covalent H-H bond. 
For details see [JCTC2012].

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

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

Required set:
3ob


