Parameter set "mio-1-1"

The set has been developed for organic molecules including O, N, C, H [PRB98], and S [JMS01]. Extensive test for molecules consisting of O N C and H can be found in [JCP05] and for the performance of S in [JMS01] and for the whole SONCH set in [JCTC06].

The ONCH set works quite well for peptide structures and conformation energies [CP01], the geometries of H-bonded systems are well reproduced while bonding energies are slightly understimated [PSS00].

Including dispersion energies, even stacked complexes like DNA base pairs are well treated [JCP01].

Several publications appeared using phosphorus parameters (see [JCTC2008] and [JCTC2011] and references therein) showing good performance for geometrical properties but also severe drawbacks for energetic properties of small phosphorus compounds (mainly phosphates). The rising demand of the community lead us to publish phosphorus parameters even though we consider them on a developmental stage. Benchmark tests show good performance for geometrical properties (while special care is necessary for some bond types, see [JCTC2011]). Generally very poor results are found for nonisodesmic reactions. However, a test on phosphate hydrolysis reactions showed reasonable results. Specifically for DFTB3 proton affinities of phosphorus containing molecules are described with a mean unsigned error of only about 3 kcal/mol.

DFTB3 parameters: (see [JCTC2011])

PUdcalc-0.0702
PUdfit-0.14

Further notes:

  • LDA spin-polarization value applied for P, to be consistent with mio-0-1
  • epsilon_d shifted from 0.02 to 0.52H to avoid excessive d-orbital involvement
  • basis set coefficients defined as: 0.50,1.19,2.83,6.73,15.0 being the same as for Sulfur except the last coefficient (deviating from the geometric progression as usually used).

Relevant publications

[PRB98] Phys. Rev. B 58 (1998) 7260 [JMS01] J. Mol. Struc. (THEOCHEM) 541 (2001) 185
[PSS00] Phys. Stat. Sol. b 217 (2000) 357. [JCP01] J. Chem. Phys. 114 (2001) 5149
[CP01] Chem. Phys. 263 (2001) 203. [JCP05] J. Chem. Phys 122 (122) 114110
[JCTC06] J. Chem. Theor. and Comput. 2006 [JCTC2008] J.Chem.TheoryComput.2008,4,2067-2084.
[JCTC2011] J.Chem.TheoryComput.2011,7,931-948.

Publications to be cited

O - N - C - H [PRB98]
S - * [JMS01]
P - * [JCTC2011]

Hyphenation of elements (A-B-C) means all possible combinations of SK files,  '*' stands for all available elements in this set.

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