auorg-1-1
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:
| H: | s | C: | p | N: | p |
| O: | p | S: | d | Au: | d |
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). |
Publications to be cited
| C,H,N,O - C,H,N,O | [PRB98] |
| C,H,N,O,S - S | [JMS01] |
| Au - C,H,N,O,S,Au | [JCC15] |
License
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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 the README file and must be included in resulting works.