CUBE file from PE/TDDFT calculations

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Addiw7
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CUBE file from PE/TDDFT calculations

Post by Addiw7 » 19 Feb 2019, 17:34

I perform PE/TDDFT calculations of OPA and TPA process. I am wondering that the CUBE file actually contains.

Manual says that option .CUBE is to "create cube file for the core molecular system containing the electrostatic poten-tial due to the final converged polarizable embedding potential. "

Very well, but isn't the converged PE potential state-specific? I mean, my core system polarizes that environment and the environment polarizes
it back, but the electronic structure of core depends on the electronic state (ground, one of many excited states) of interest. This is also what I
conclude from "Excited states in solution through polarizable embedding" or am I missing something?

So I guess that the "converged polarizable embedding potential" is not state-specific here. If so, what do I actually get in this file if I ask for
calculations of let's say 5 excited states?

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magnus
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Re: CUBE file from PE/TDDFT calculations

Post by magnus » 19 Feb 2019, 19:26

It is correct that the embedding potential depends on the state through the induced dipoles, however, the cube file will always contain the embedding potential where the induced dipoles have been converged with respect to the ground state.

Addiw7
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Joined: 05 Apr 2016, 17:47
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Re: CUBE file from PE/TDDFT calculations

Post by Addiw7 » 19 Feb 2019, 20:54

Thank you for explaining that, Magnus.

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