How can I obtain the electrostatic potential surface of an excited state using gaussian? am running a single point TD-SCF calculation and am using the keyword density=current. Do I need to add any other keyword?
Dear Maria,
In addition to Density=Current, you may also include the following keywords:
Guess= Only; CheckBasis
For more information, please see the following link:
http://www.gaussian.com/g_tech/g_ur/k_density.htm
Hoping this will be helpful,
Rafik
Include density=current in the keyword list, and you need to select the root of interest (td=root=N)
after, to obtain the surface, use the cubegen utility and obtain the density with the CI density (or RCI) (not the SCF density, which is for the ground state); the same for the potential.
example
cubegen 2gb density=ci archivo.fchk archivo.cube
thus, in your GUI you need to map the isosurface of the potential onto the density.
Regards!
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