| 12:55:45 AM PDT - Tue, Jul 8th 2014 |
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The freeze core / freeze atomic keywords don't seem to affect the result. The cube files are similar but they should be identical to several decimal digits, not just the first, which makes me wonder whether the dplot command prints the scf density instead of the MP2 density in the final cube file. Perhaps I should have mentioned earlier that I am using a precompiled Windows executable of nwchem 6.0.
The gaussian input is an example file from A. Gavezzotti's clp package. Clp automatically generates input for gaussian, in order to obtain electron densities. Firefly can be used as a substitute for gaussian for that particular calculation, but I was hoping that it would be just as easy to perform the same calculations with nwchem, because nwchem has more extended capabilities than firefly.
I will proceed as you suggest when I have a little more time. Thanks for your help.
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