[DFTB-Plus-User] TD-DFTB some questions

toufik esssakhri tousak at hotmail.fr
Tue Feb 25 12:25:14 CET 2020


Dear all,

I have some questions regarding the TDDFTB calculations:

1- How to choose the value of NrOfExcitations?


2- In the StateOfInterest section, it is written that a value less than 0 requests that the state with the largest dipole transition moment be found.
How to know if a largest dipole transition moment have been found?


3- From where we get adequate energy window?


4- I set WriteMulliken to yes, XCH.DAT created but XREST.DAT not created!!


5- The EXC.DAT file gives idea about the allowed dipole, am I right?

what does it mean the weight is different to 1?

Osc.Str. : Represent the intensity of the transition?


6- How to extract and plot the adsorption spectrum?

Best Regards,

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