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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.


name            requires    elements
3obmod:freq     3ob         C-C|C-N|C-O

short description:
modified 3ob-parameters for vibrational frequencies

detailed description:
This extension improves vibrational stretch frequencies for the
C-C, C-N, and C-O interactions, however, energetics are described
not as good as the general purpose set 3ob. Note the complete
compatibility with 3ob, i.e. either all 3ob-freq parameters might
be used in combination with 3ob, or only one single interaction 
(e.g. only C-N.skf and N-C.skf).

Zeta and Hubbard derivative parameters remain the same as for 3ob.

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