[CP2K:8798] Energy decomposition in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Mar 13 08:52:01 UTC 2017


this feature is not available in CP2K.


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: eft rsd 
Sent by: cp... at googlegroups.com
Date: 03/11/2017 05:56PM
Subject: [CP2K:8798] Energy decomposition in CP2K

I am looking for a way to calculate the individual contributions from the different interactions (overlap, charge transfer.. etc) to the total energy of a relaxed system. Is this option available in the CP2K pachage?


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