[DFTB-Plus-User] STO coefficients for ob2-1-1 SK parameter set

[한대호 (화학과/대학원생)]

Hello,



I'm testing the LC function with the code uploaded on Github.

Thank you for your help.


Daeho Han

________________________________
보낸 사람: Ben Hourahine <benjamin.hourahine at strath.ac.uk> 대신 DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
보낸 날짜: 2018년 10월 30일 화요일 오후 5:41:52
받는 사람: dftb-plus-user at mailman.zfn.uni-bremen.de
제목: Re: [DFTB-Plus-User] STO coefficients for ob2-1-1 SK parameter set


Hello Daeho,


The developers of that parameter set did not make these available. However, for qualitative tests, they are similar to the mio STO (but do not rely on this quantitatively).


More importantly, the ob2 parameters should be used with the LC-DFTB2 hamiltonian.


Regards


Ben

On 30/10/18 06:46, 한대호 (화학과/대학원생) wrote:

Dear Developers,


Recently I'm testing the parameter set "ob2-1-1" on DFTB+. I would like to check the form of orbitals, but there's no information of the STO coefficients on dftb.org.


Can I get those coefficients?


Thank you,


Daeho Han



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