[DFTB-Plus-User] Restart TDDFTB

Ben Hourahine benjamin.hourahine at strath.ac.uk
Fri Nov 27 11:37:37 CET 2020


Hello Toufik,


could you give some more details?


Is this a calculation for a specific excited states of a static
structure, or are you optimizing/performing dynamics in the excited
state, or calculating multiple excitation energies? Also, at which stage
did the calculation halt (during ground state self-consistency or the
Casida calculation)?


Reagrds


Ben


On 27/11/2020 09:08, toufik esssakhri wrote:
> Dear all,
>
> I am writing to kindly ask how to restart TDDFTB calculations (Casida
> tag with Range Separated functional). I am using DFTB+ 20.1 version.
>
> Best regards,
> Toufik
>
>
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