[DFTB-Plus-User] Alteration of Configuration

[Pierre.Cazade]

Dear DFTB+ users,

Is there a way to alter the electronic configuration? I am thinking of something like what can be done in Gaussian (guess=alter). TI-DFTB does not exactly do that, so I wonder if there is another way.

More specifically, I am interested in modelling the transmission function of a photoexcited molecular junction. Would that be feasible with DFTB+.?

Thank you for your help,
Pierre
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