[DFTB-Plus-User] SK_parameters

[Thomas Niehaus]

Hi,

the save answer is yes.

The SK parameters have an electronic part and a part for the repulsive 
potential. If we assume that all atoms of element species A stay far 
away from all atoms of element species B - or - the geometry does not 
change, you will only need the electronic part of the A-B interaction. 
This part is easier to generate.

So you could get away with having not all repulsive potentials, buy you 
need all electronic parts.

Best Thomas


On 2/23/24 2:40 PM, keshtan wrote:
> Hi,
>
> Must I have all SK parameters for all elements in a molecule 
> regardless of their bonding situations to be able to run the DFTB+ code?
>
> Sincerely
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>
>
-- 
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
UMR5306 CNRS
Université Claude Bernard Lyon 1
Domaine Scientifique de La Doua
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