README

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Gold parametrization for organic molecules
==========================================

(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
[original mio set]

(c) 2017, Thomas Frauenheim, Universität Bremen
[extension with Au, recalculating all tables for consistency]

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International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

NOTE: The rights holder(s) for this work explicitly require that the attribution
conditions of this license are enforced. Use in part or in whole of this data is
permitted only under the condition that the scientific background of the
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.


General information
===================

This set was designed to describe the optical excitations of thiolates on gold
nanoclusters. It is an extension of the mio-1-1 set with Au.

Note: This set assumes that you use shell resolved SCC in DFTB. In case you use
the DFTB+ code, you can achieve it by setting `OrbitalResolvedSCC = Yes`.


Maximal angular momenta
-----------------------
C: p
H: s
N: p
O: p
S: d
Au: d


Spin constants
--------------

Note, the calculation of the spin constants follows here for all elements the
convention as used for the Hubbard U values: For non-occupied atomic orbitals
(orbitals above HOMO) the corresponding value of the HOMO is used.

H:
     -0.07174
C:
     -0.03062     -0.02505
     -0.02505     -0.02265
N:
     -0.03318     -0.02755
     -0.02755     -0.02545
O:
     -0.03524     -0.02956
     -0.02956     -0.02785

S:
     -0.02137     -0.01699     -0.01699
     -0.01699     -0.01549     -0.01549
     -0.01699     -0.01549     -0.01549

Au:
     -0.01304     -0.01304   -0.00525
     -0.01304     -0.01304   -0.00525
     -0.00525     -0.00525   -0.01082



Relevant publications
=====================

[PRB98] M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk,
Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998).

[JMS01] T.A. Niehaus, M. Elstner, Th. Frauenheim, and S. Suhai,
J. Mol. Struct. (Theochem) 541, 185 (2001).

[JCC15] A. Fihey, C. Hettich, J. Touzeau, F. Maurel, A. Perrier, C. Köhler,
B. Aradi, and T. Frauenheim, J. Comp. Chem. 36, 2075 (2015).


Required references
===================

C,H,N,O - C,H,N,O: [PRB98]
C,H,N,O,S - S:	   [JMS01]
Au - C,H,N,O,S,Au: [JCC15]