Choosing parameters in CP2K

Andreas Funk fu... at chemie.uni-siegen.de
Tue Oct 1 15:22:56 CEST 2013


Dear Huan,

I can give you reply to your second question. You should use the D3 method. 
It is less empirical than the D2 method and improved some other issues, 
i.e. it takes the molecular geometry better into consideration. My own 
experience is that the D3 method gives more reliable results with weak 
interactions. I suggest you also compute the C9 term. Maybe you should also 
read the paper of Grimme: J. Chem. Phys. 132, 154104 (2010); doi: 
10.1063/1.3382344. It explains the D3 method in detail.

Best regards,
Andreas
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