|Posted on Thursday, April 06, 2017 - 1:00 pm: |
Is it possible to plot the electrostatic potential of an excited state in WebMO? I'm able to get Gaussian to calculate the excited state density and report it using, e.g.
#N PBE1PBE/6-311+G(2d,p) SP GFINPUT POP=FULL Geom=Connectivity TD(NStates=5) Density=Current
WebMO correctly recognizes that this is an excited state calculation (even though it was queued with the molecular orbital job type), and the basis set information and orbital populations are in the output file, but WebMO does not recognize that the MOs are present.
Is there another option that should be present in the Gaussian route line to help WebMO recognize that orbitals are present, or is this kind of visualization not supported? (If not, perhaps consider this a feature request, as it would be a very useful teaching tool.)
Post Number: 555
|Posted on Thursday, April 06, 2017 - 1:35 pm: |
This is not currently possible since WebMO uses the MOs to calculate the density / esp. In general, it isn't (easily) possibly since WebMO calculates the ESP via an analytic distributed multipole espansion based on the MOs. In any case, the orbitals that are output (I believe) are still going to be the GROUND STATE. In general, the excited state may involve many excitations and thus won't correspond to a single set or orbital populations.