[DFTB-Plus-User] SK_parameters

[keshtan]

On 2024-02-23 15:05, Thomas Niehaus wrote:
> 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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> --
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Hi,

Thanks for your reply.

So, if I understood well, it means I cannot use DFTB+ to study 
structures including gold electrodes and metal elements like Ni or Co.

Sincerely,