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#1 2025-01-25 01:31:51
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 93
Electrostatic potential map?
Probably the most basic question.
In Gaussian's cubegen utility, there is this option: "Potential=type Electrostatic potential using the density of the specified type."
Is it possible to do the same in Molcas, and how?
I want a Coulomb potential plot for a given density, or a given orbital. Analytical would be perfect.
My google-fu defied me. Am I missing something obvious?
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#2 2025-01-26 13:44:04
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,204
Re: Electrostatic potential map?
Try the EPOT keyword in GATEWAY.
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