[DFTB-Plus-User] LDA or GGA-PBE for mio-0-1 trans3d znorg-0-1 for atomic spin constants ?

Markus Kaukonen markus.kaukonen at iki.fi
Wed Nov 4 10:25:47 CET 2009

Dear DFTB,
I use mio-0-1 (http://www.dftb.org/parameters/download/mio/mio01/)
and its extensions
trans3d-0-1 (http://www.dftb.org/parameters/download/trans3d/trans3d01/)
znorg-0-1 (http://www.dftb.org/parameters/download/znorg/znorg01/)

Which Atomic spin constants (appendix D in DFTB+ manual)
should I use for different atom types?
Is it LDA for H C N O
GGA-PBE for metals and S?
What about Si ?

I got this impression when reading the references
[PRB98]  	Phys. Rev. B 58 (1998) 7260  	
[JMS01]  	J. Mol. Struc. (THEOCHEM) 541 (2001) 185

[JCTC07]  	Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.;
Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.;
Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-136

[JCTC09] N.H. Moreira, G. Dolgonos, B. Aradi, et al., J. Chem. Theory
and Comput., 5(3), 605-614 (2009)

Terveisin, Markus
--Markus.Kaukonen at iki.fi
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