[DFTB-Plus-User] MD_NVE job problem

[nkarimov]

Dear Bálint,

Thanks a lot.
It works.

Can I ask another related question?
I am planning to do a Molecular Dynamics in Singlet or Triplet Excited 
States.
I found in the DFTB+ manual that this program allows doing this.
But I am confused about an Input File (what keywords should I use).
Could you provide an example input for this type of calculations if 
possible?

Natalia




On 2018-06-04 13:26, Bálint Aradi wrote:
> Dear Natalia,
> 
>>   Thermostat = None {>   InitialTemperature = 300.0>   }
> 
> Temperature is defined in Hartree, if not specified otherwise. Make
> sure, you add [Kelvin] if you meant 300 K.
> 
> Best regards,
> 
> Bálint
> 
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