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

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:


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).
[CS20] V.Q. Vuong, J.M.L. Madridejos, B. Aradi, B.G. Sumpter, G.F. Metha, and S. Irle, Chem. Sci., 11, 13113-13128 (2020).

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]
Au - P [CS20]


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