[DFTB-Plus-User] Dispersion model for pentacene crystal

[한대호 (화학과/대학원생)]

Dear users


I would like to perform static calculation and optimization of pentacene crystal.


There are three models for dispersion in DFTB+, so I wonder which model is the best for this system.


I want to take some advice about the calculation of extended systems like this.


Thank you.


Sincerely,

Daeho Han




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