Hi, Madan Thank you very much for your answer. The paper showed value with J/mol nm**6,which unit did you use for C6? It seems not the ev ang**6. And for the different atoms C6_parameter, for example, the Carbon & Hydrogen, I think we should use C6 = (C(carbon)*C(Hydrogen))**0.5 = 17.17. I donot know why you choose the first atom in the pair. Can you give me some hint?
Thank you very much again. Regards, Fen
