[CP2K:3942] PES Scan B3LYP

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Jul 30 08:15:02 UTC 2012


the closest to a potential energy scan is a rerun of a given
trajectory. You have to provide a series of geometries in
the format of a CP2K trajectory file and then run a
trajectory analysis job.
For testing purposes I would use a semiempirical method (PM6)
or a non-hybrid DFT method. You can run straightforward B3LYP
but this will not give you the advantages of CP2K.



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: Lavinia 
Sent by: cp... at googlegroups.com
Date: 07/28/2012 05:14AM
Subject: [CP2K:3942] PES Scan B3LYP

                  Dear all,
  I am a newbie to CP2K. I would like to reproduce the results obtained from a Gaussian flexible PES scan at the hybrid B3LYP level of theory. Are there any test input files for this type of calculation in CP2K? Any guidance would be greatly appreciated,
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