[CPMD-list] Get intermolecular interaction by cpmd

[Younes Ansari]

Dear Dr. Kohlmeyer
Thanks for your quick reply.Actually you are right.
I want to know how does electronic effects affect the classical forcec field.In particular, If we add a –CH3 group to a compound, how it is possible to parametrized an accurate force field by an ab initio method?
Best regards,

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