| 3:24:51 PM PDT - Sun, Jul 5th 2020 |
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Hi,
I want to know if its possible to create a cube file for the electron density difference upon adsorption using the dplot module in nwchem. In the documentation I found that you can specify 2 vector files to calculate the difference between them (VECTORS <string File_Name default movecs> [<string File_Name2>]). But for my case, I want to calculate the difference between a transition metal complex adsorbed to a graphite surface and the transition metal complex and surface by themselves for a total of 3 vector files. Is there a way to do this in nwchem? Thanks!
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