[CP2K-user] [CP2K:12165] Potential fo Cl in HCTH120 functional

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

Hi

here is a HCTH120 optimized Cl PP

#####################################################################
    2    5    0    0
    0.41120307023894       1   -6.37876510017318
       2
    0.33937723270669       2   15.21927866529475   -4.93452199140337
                                                    6.37005331978258
    0.37815564502186       1    4.33794665492807
#####################################################################

regards

Juerg Hutter

--------------------------------------------------------------
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: "Nicolás Marcelo Rozas Castro" 
Sent by: cp... at googlegroups.com
Date: 09/01/2019 02:46PM
Subject: [CP2K:12165] Potential fo Cl in HCTH120 functional

Dear All,

I'm trying to perform a metadynamic calculation on an aqueous solution of various ionic species including Cl, with the HCTH120 functional, but as far as i know, there is not a potential defined for Cl atom (in the HCTH120). So my question is: there is an updated version of Potential list? or maybe i can use the potential for other functional, namely, PBE, and in this case, there will be an extra error introduced by this? 

THANKS!

N.R.C
  
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