[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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