30 December 2015 7 1K Report

Whether there is a way to get excited state density (electron, spin) from Gamess US TDDFT calculation in the cube or some other format?

(Please, do not refer to other computational software, e.g. I know how to do that with ORCA, but need GAMESS)

Add: 

It seems, I formulated question a bit ambiguously. I need to plot electron (and if possible spin) density in excited state (calculated in TDDFT farmalism). 

I'm getting a couple of states of interest from Spin Flip TDDFT calculation, so they are formally excited with respect to reference state. Generally, can get these densities manually, but that will be quite long job.

More Oleg Gromov's questions See All
Similar questions and discussions