[CP2K:4594] Re: MP2 Spin Density

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Aug 28 16:12:18 UTC 2013


the current implementation can only calculate MP2 energies.
As MP2 is a perturbation theory, any properties on that level
need additional calculations (and implementations).

No MP2 Spin Density!



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: StKolev 
Sent by: cp... at googlegroups.com
Date: 08/28/2013 03:49PM
Subject: [CP2K:4594] Re: MP2 Spin Density

I am presenting the whole input and the output. See the spin density is plotted before the MP2 section.
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