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

Kun-Han Lin imagi... at gmail.com
Tue Dec 6 13:10:36 CET 2016


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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