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mio-1-1
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(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
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Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
required references are specified in this file and must be included in resulting works.


SVN repository information:
---------------------------
$Id: README 3850 2011-09-16 13:15:26Z aradi $
$URL: svn+ssh://svn/slako/tags/skful/mio-1-1/README $

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.


Relevant Publications
---------------------

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


Required references
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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

DFTB3 parameters: (see [JCTC2011])
P   Udcalc           -0.0702
P   Udfit            -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).