[CP2K:5058] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Apr 7 18:32:04 CEST 2014


Hi

any feedback on this? 

thank you

Juerg
 
--------------------------------------------------------------
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
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-----Jürg Hutter/at/UZH wrote: -----
To: cp... at googlegroups.com
From: Jürg Hutter/at/UZH
Date: 03/12/2014 10:10AM
Subject: [CP2K:5058] Re: Implementing new functionals

Hi 

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

Juerg
 
--------------------------------------------------------------
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:
Hello,

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?

Thanks,
August  
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[attachment "xc_b97.F" removed by Jürg Hutter/at/UZH]



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