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
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