[CP2K:4192] M06

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Nov 16 15:50:24 UTC 2012


M06L is available through the libxc interface in the developers version.
Other Minnesota functional will be in the next version of libxc.
Unforyunately, we will have to change the interface slightly
to adapt for the new versions.
CP2K 2.4 is compatible with libxc 1.2, but not the current
developers version of libxc.


Juerg Hutter

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: jacopos 
Sent by: cp... at googlegroups.com
Date: 11/15/2012 02:07PM
Subject: [CP2K:4192] M06

Dear all 
can I use M06 functional in cp2k?
Are there examples?

Thanks a lot

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