[CP2K:3980] getting MO cube files

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Aug 22 16:32:55 UTC 2012


yes, this should work. Have a look at the examples in the
tests directory and the corresponding sections in the input manual.



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: Madeleine Ronin 
Sent by: cp... at googlegroups.com
Date: 08/22/2012 02:46AM
Subject: [CP2K:3980] getting MO cube files


I have a set of trajectories for my system. Is it possible to use REFTRAJ and obtain MO cube files for a subset of the trajectory ?

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