[CP2K:5058] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 12 09:10:20 UTC 2014


just realized that I interchanged some parameters.
new file xc_b97.F

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 03/11/2014 07:41PM
Subject: [CP2K:5058] Re: Implementing new functionals

Thanks for the help, but I am still confused about how to add a new parameterization for the BECKE97 functional. You said I am supposed to follow the lead from other parameterizations, so I assume that means I should look at the files where the functional is parameterized and base it off of those. However I am not sure where to find these files and how to make sure that once I have created the new parameterization file the input file can recognize it. Can I specify a file path after PARAMETERIZATION?

On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote:

I would like to implement the ωB97X-V functional as presented in this paper: http://www.ncbi.nlm.nih.gov/pubmed/24430168
I am relatively new to CP2K so I apologize if this is a trivial question, but would someone mind assisting me in implementing this functional?

 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 http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xc_b97.F
Type: application/octet-stream
Size: 143252 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140312/8efa2302/attachment.obj>

More information about the CP2K-user mailing list