Need advice for setting CP2K input for all electron CAM-B3LYP calculations

Kun-Han Lin imagi... at gmail.com
Mon Dec 12 15:14:21 CET 2016


Dear Professor Hutter,

Thank you for your advice. I did some test for my system. Since I need a 
large cell for the umbrella sampling coordinate space, it took me 
lots of time to converge. Maybe I'll try something else or other softwares. 
Thanks for your help.

Best,
Kun-Han

On Tuesday, December 6, 2016 at 1:10:37 PM UTC+1, Kun-Han Lin wrote:
>
> Dear CP2K users,
>
> Recently, I want to use CP2K to do umbrella sampling with the QM/MM 
> method. The system is composed of  a Cl anion and neutral molecule (closed 
> shell system). 
>
> I first compared the static energy-distance curve calculated by CP2K and 
> Gaussian under the same QM condition (CAM-B3LYP, 6-311G**, I also tried 
> adding diffuse function in Gaussian, the results are similar to that 
> without diffuse function). However, the results from CP2K give incorrect 
> long-range behavior and the SCF also does not converge (especially in when 
> the monomer are largely separated, I put in CP2K result.pdf file). 
> Therefore, I'd like to know if there is some error in my input file. I 
> attach it in this file as well (CAM-B3LYP.inp). Note that we do need to use 
> a range-separated functional for describing this system properly.
>
> Finally, I'd like to know if there is some setting to make this long-range 
> exchange computations accurate and efficient. Since we want to do sampling, 
> efficiency is a critical issue. If you have advice or any suggestion, 
> please let me know. Many thanks in advance.
>
> Best,
> Kun-Han Lin
>
>
>
> PhD student LCMD
> * Ecole Polytechnique Fédérale de Lausanne (EPFL)*
> EPFL SB ISIC LCMD
> BCH 5312 (Bât. BCH)
> CH-1015 Lausanne
> Switzerland 
> E-mail: kun-h... at epfl.ch
>
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