[CP2K:5412] Re: Implementing new functionals

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

Hi

you can ignore that number. The 0 after it, means it it is not used.

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
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 06/16/2014 10:51PM
Subject: [CP2K:5412] Re: Implementing new functionals

Hello, I was just looking at the GTH_POTENTIALS file and I noticed that Oxygen seems to have an extra parameter compared to the Phys. Rev. B 1996, 54, 1703 paper. The value 0.21720070 does not appear in the paper at all. Could someone tell me what this value corresponds to what I should set it to/how I should choose what to set it to for PBE0?

O GTH-BLYP-q6
    2    4
     0.24342026    2   -16.99189235     2.56614206
    2
     0.22083140    1    18.38885102
     0.21720070    0

Thanks,
August  
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