| 10:37:07 AM PST - Tue, Dec 4th 2012 |
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The example you refer to is the total electron density (sum of all orbitals). You can use the "orbitals" keyword to specify specific orbitals.
Make sure the calculation done with NWChem is the same as with G09, i.e. bond length is the same (double check units), both are calculating the total electron density, similar grid distribution (so similar isosurfaces can be generated), etc. [
Bert
QUOTE=Himadride Dec 3rd 1:41 am]I want to visualize the orbitals using molden from the cube file generated from directive DPLOT. The example input file at http://nwchemgit.github.io/index.php/DPLOT#Charge_Density does not give any result unlike g09 analogue. Is there any other keyword I should use to generate the orbitals which I can visualize further use to calculate Density plots? Thanks in advance.
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