[CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations

[hut... at chem.uzh.ch]

Hi

your definition of the HF section is not correct:

      &HF
       &SCREENING
         EPS_SCHWARZ 1.0E-12
       &END
       &MEMORY
         MAX_MEMORY 100
       &END
       &INTERACTION_POTENTIAL
         POTENTIAL_TYPE MIX_CL
         OMEGA 0.33
         SCALE_LONGRANGE 0.94979
         SCALE_COULOMB 0.18352
       &END
      &END

If you want to reproduce the G09 results, I would also take the
WAVELET solver (not MT), remove the XC_GRID section (no smoothing)
and maybe increase the cutoff.

You can find some examples in tests/QS/regtest-hybrid-3 and 4.

If you want to optimize speed I would use GPW and pseudopotentials
together with the ADMM method.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Kun-Han Lin 
Sent by: cp... at googlegroups.com
Date: 12/06/2016 01:10PM
Subject: [CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations

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



-- 

You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.



[attachment "CP2K result.pdf" removed by Jürg Hutter/at/UZH]
[attachment "CAM-B3LYP.inp" removed by Jürg Hutter/at/UZH]