MP2 Spin Density

StKolev sko... at mnet.bg
Wed Aug 28 12:11:06 UTC 2013


Dear CP2K users/developers

I have a question, I am trying to plot the spin density of a system 
calculated with the MP2 method.
Using this string in the input file:

&MP2
METHOD MP2_GPW
&MP2_GPW
CUTOFF 400
&END
MEMORY 800
&END MP2
.
.
. 
&PRINT
&E_DENSITY_CUBE
&EACH
MD 10
&END EACH
&END E_DENSITY_CUBE
&END PRINT

The calculation is single point. I noticed that the program first 
calculates Hartree-Fock, then writes the spin and electron density and then 
MP2 correction calculation starts. After the MP2 is done it does not seem 
to rewrite the spin and elekctron density. My question is, is the spin 
density this way calculated by MP2 or is it only HF and how to plot the MP2 
spin density?
Thank you in advance for the help.

Best Regards
Stefan Kolev
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