WebMO - Computational chemistry on the WWW
Recent news

WebMO 17.0 is now available for free download!

WebMO 17.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

December 12, 2019

Excited state electrostatic potential... Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » View Molecular Orbitals » Excited state electrostatic potential map « Previous Next »

Author Message
Matthew Zwier
Unregistered guest
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.)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 555
Registered: 11-2006
Posted on Thursday, April 06, 2017 - 1:35 pm:   

Matt,

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.

Add Your Message Here
Post:
Username: Posting Information:
This is a public posting area. Enter your username and password if you have an account. Otherwise, enter your full name as your username and leave the password blank. Your e-mail address is optional.
Password:
E-mail:
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message
Action:

Topics | Last Day | Last Week | Tree View | Search | Help/Instructions | Program Credits Administration