[DFTB-Plus-User] information of basis functions and confinement potential

[张文星]

Dear Gao,
The sk files include only the parameters used in the formulated Hamiltonian and Overlap matrix.
The two matrix are well formulated according to the tight binding model and the basis functions
are atom or atomlike orbitals which you can refer to the original Slater Koster paper in physical review about 60 years ago.
best wishes,
Zhang

---------- Origin message ----------
>From："Gao Bin" <bin.gao at uit.no>
>To："User list for DFTB+ related questions" <dftb-plus-user at mailman.zfn.uni-bremen.de>
>Subject：[DFTB-Plus-User] information of basis functions and confinement potential
>Date：2015-04-09 01:22:25
 
Dear all,
 
I have a question regarding the DFTB parameters, or the Slater-Koster files, from which we will know for instance the matrix elements of overlap and Hamiltonian.
 
But how could we know the basis functions (the coefficient, angular number, exponent, see for example eq.(3) in J. Chem. Theory Comput. 2013, 9, 338) and the confinement potential (or the wave function compression radius if harmonic potential used, see eq. (4) in J. Chem. Theory Comput. 2013, 9, 338)? Do we have to read the original literature? Or is it possible to find such information in the parameter files? Thank you in advance.
 
Cheers
Gao
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