Hi Everyone,
Does anybody know how does the force constant for HW-OW-HW angle come from? I found it is 100.0 kcal/(mol*Rad^2) but 50.0 kcal/(mol*Rad^2) is a more reasonable choice based on Hessian matrix of B3LYP/6-31G* level of calculations. However, I could not find a value in the original TIP3P/TIP4P article (Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.). So I am just curious about what does the original value come from? Thanks!
Best regards,
Pengfei
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Received on Wed Apr 04 2018 - 17:30:02 PDT
