[DFTB-Plus-User] dispersion correction during geometry optimization

[김연준]

Hello, I have a question about dispersion corrections implemented in DFTB+ (1.2.2).


There are two schemes of dispersion correction: LennardJones and SlaterKirkwood.


When the force(gradient) is calculated during geometry relaxation, is the gradient for dispersion energy also calculated?


or, 


forces are calculated without dispersion and the dispersion energy is just corrected after calculating SCC energy for the 'given' geometry?




Thank you.
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