Electron Difference Density Upon Adsorption

[Jacob]

Hi, I made a post about this on the old forum, but since its no longer being used I'm also posting it here.

I want to know if it's possible to create a gaussian cube file for the electron density difference upon adsorption in nwchem. In the documentation for the dplot module 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 electron density difference between a molecule that is adsorbed vs the free molecule and free surface by themselves (which would require a total of 3 vector files). Is there a different way to do this in nwchem that I'm missing? 

Thanks!

Jacob

[Eric Bylaska]

Why don’t you just write a simple (python) program to add and subtract Gaussian cube files from each other?  This is what I do.

Eric

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[Jacob Florian]

I hadn't thought of that, Thanks Eric!

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