[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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