[CP2K:8798] Energy decomposition in CP2K

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

Hi

this feature is not available in CP2K.

regards

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?
eftrsd.



-- 

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 https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.