Choosing parameters in CP2K

huan... at mail.huji.ac.il huan... at mail.huji.ac.il
Tue Oct 1 16:01:09 CEST 2013


Dear Andreas,
Thanks very much for your quick response and suggestion. I will read the 
paper you recommended. 

Best wishes,
Huan

On Tuesday, October 1, 2013 3:22:56 PM UTC+2, Andreas Funk wrote:
>
> 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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