Parameter set "miomod:nh-0-1"

In previous studies [JACS04,TCA06] consistent errors of about 10 kcal/mol were found specifically for proton affinities of sp3 hybridized nitrogen atoms. Therefore, a modified parameter set “NHmod” was introduced in which the N-H repulsive potential was shifted to correct for these errors. However, since sp2
hybridized nitrogen atoms seem to be described correctly, this correction has only to be applied for a certain electronic configuration of N. Therefore, similar to the situation in force fields, different “atom types” for N have to be introduced at the moment, which clearly limits DFTB’s applicability since these
atom types are not allowed to change during a reaction. For benchmarks see [JPCA07,JCTC11]. Geometrical properties are very similar to the original mio N-H parameter set.

Relevant publications

[JACS04] J. Am. Chem. Soc. 2004, 126, 14668-14677. [TCA06] Theor. Chem. Acc. 2006, 116, 316-325.
[JPCA07] J. Phys. Chem. A 2007, 111, 10861-10873. [JCTC2011] J. Chem. Theory Comput. 2011,7,931-948.

Publications to be cited

N-H [JACS04]

Required sets

License

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