Dplot output charge density, total number of electron incorrect


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Forum Vet
Yi Yao

1) I have modified the dplot code so that the integrated density is printed now. In your NACal input,
the integrated value is close to the expected 28.
The patch can be applied to 6.3 (possibly to 6.1.1) and can be find at
http://nwchemgit.github.io/images/Dplot_intsum.patch.gz

2) There is a way to compute property from MP2, but it requires the calculation of MP2 gradients.
More details can be found in the documentation at
http://nwchemgit.github.io/index.php/Release62:MP2#One-electron_properties_and_natural_orbit...

Your input needs to be changes as followin
memory 1000 mb
start nacl

geometry
 na 0 0 0
 cl 2.0 0 0
end

basis spherical
 * library 6-31G*
end

mp2
freeze atomic
end

task mp2 gradient

dplot
 TITLE CHARGE_DENSITY
 vectors nacl.mp2nos
  LimitXYZ
-3. 5. 240
-3. 3. 180
-3. 3. 180
 spin total
 gaussian
 output naclmp2.cube
end

task dplot