Dear CP2K Users,
I am currently learning how to make a plot of electron density difference for a system containing a molecule adsorbed on slabs. In order to do this, I have to first obtain cube files that have information on electron density. Since it is my first time generating
cube files through CP2K, I would appreciate it if someone can give me some advice on the following questions.
To begin with, I would like to know if there are any criteria for selecting NHOMO, NLUMO, and STRIDE.
Secondly, since a series of cube files will be generated where each cube file is related to a molecular orbital, I wonder which cube file I should choose for plotting the electron density difference.
Thanks in advance!
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