[DFTB-Plus-User] slater-koster files including long-range corrections for S species

[(대학원생) 이인성 (화학과)]

Hello, DFTB communities.


I am interested in DFTB+ which shows high computational efficiency.


I have been used dftb+ 19.1 version incorporating the LC-DFTB method.

Currently, ob2-1-1 slater-koster files in dftb.org include only C, H, N, O atoms.


Is there the slater-koster files for S atom?

My interested system includes S atom, but I cannot calculate the system with LC-DFTB.


If the files exist and it is possible, I want to use the files for LC-DFTB calculations.


Best Regards.

In Seong Lee

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