[DFTB-Plus-User] spin-polarization DFTB with higher orders

[(대학원생) 이인성 (화학과)]

Hello, DFTB developers.


I have been read some papers related to triplet state using spin-polarization DFTB.

But, the relative energies are not quantitatively consistent with DFT results. (almost ~ 50 kcal/mol difference.)


I think that this error can be solved by including higher order terms such as DFTB3.


Are there any papers or methods to include 3rd-order or higher order spin-polarization terms in DFTB formalism?


Thanks.

In Seong Lee
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20181210/68ea6c4b/attachment.htm>