[DFTB-Plus-User] error with dftb3

[Theodoros Leontiou]

Dear Balint,

Thanks for the reply. I didn't realize this point. Indeed the Manual for 
version 18.2 gives the new format.

Best Regards

Theodoros

On 2018-10-17 14:12, Bálint Aradi wrote:
> Dear Theodoros,
> 
>> I am trying to run DFTB3 with version 18.2. However, I get an error I
>> don't understand that has to do with the presence of 'DampXH = Yes' 
>> and
>> ' DampXHExponent = 4.0'
> 
> The input structure has slightly changed, as we have several
> incompatible hydrogen corrections. You should use
> 
>   HCorrection = Damping {
>     Exponent = 4.0
>   }
> 
> in the Hamiltonian/DFTB block.
> 
> By the way, if you set the ParserVersion in input file to a previous 
> one
> (e.g. 5), your input would have been automatically converted to the new
> format.
> 
>   Best regards,
> 
>   Bálint
> 
> 
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