Need advice for setting CP2K input for all electron CAM-B3LYP calculations
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.
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.
> Kun-Han Lin
> PhD student LCMD
> * Ecole Polytechnique Fédérale de Lausanne (EPFL)*
> EPFL SB ISIC LCMD
> BCH 5312 (Bât. BCH)
> CH-1015 Lausanne
> E-mail: kun-h... at epfl.ch
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