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

[Gao Bin]

Dear Zhang,


Thank you for your reply. Actually, I found some published atomic basis functions at http://www.dftb-plus.info/tools/waveplot/ (angular momentum, exponents and coefficients). As you may notice, different SK sets can use different atomic basis functions, that are not available in the SK files.


My question, if I rephrase, is that how one can get these basis functions (angular momentum, exponents and coefficients) 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). These are important for post-processing after the DFTB calculations.


Cheers

Gao

________________________________
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of ??? <zhangwenxing at tyut.edu.cn>
Sent: Thursday, April 9, 2015 4:06 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] information of basis functions and confinement potential

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150409/52399e31/attachment.htm>