[CP2K:3942] PES Scan B3LYP

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Jul 30 10:15:02 CEST 2012


Hi

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.

regards

Juerg 

--------------------------------------------------------------
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,
   
  Lavinia
      
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