[CPMD-list] parameter for VDW calculation!

Du Aijun aijun_du at hotmail.com
Thu May 29 11:03:58 CEST 2003


Dear all,

I want to perform a calculation on a system involving Benzene molecule 
based on the VDW correction. But I can't find any parameter from the 
reference (J.Phys.Chem, 88(1984)4272 and J.Chem.Phys.,86(1987)1485) cited 
by CPMD manual. It seems the form is not the same as that in the manual. 
Does anyeone have some experiences on it? If so, Can you tell me how to use 
it and the relative parameters for hydrocarbon molecule?

Many thanks in advance!

With regards,
Aijun Du

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