WebMO - Computational chemistry on the WWW
Recent news

WebMO 9.1 is now available for free download!

WebMO 9.1 Pro and Enterprise have a variety of additional features and is available for purchase.

WebMO can now be installed on Windows, Mac, and Unix servers!

April 7, 2020

HOMO & LUMO in MOViewer Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » View Molecular Orbitals » HOMO & LUMO in MOViewer « Previous Next »

Author Message
Ihosvany Camps
Unregistered guest
Posted on Thursday, October 08, 2009 - 3:47 pm:   

(and thank for your previous answer)

I am having a problem visualizing HOMO & LUMO with MOViewer (version 8.1).

Any time that I click in the "Electrophilic (HOMO) frontier density" in the output section "Molecular Orbitals", what I get in the viewer window is the Electrostatic Potential mapped into the Electron Density.

This behavior is the same for all the "shortcuts" buttons (in the MOViewer window).

I only get the right plot when I click over the glass in each orbital line. So if I want to plot the HOMO/LUMO, I have to look for the orbital occupancy column.

For the HOMO, the link in the text shortcut points to: javascript: ViewSurface('electrophilic'),
whereas the link in the glass points to: javascript:ViewMolecularOrbital(4).

This always happens for different operative systems:
- Windows Vista Home (32bits)
- Windows XP Pro (32bits, 64bits)
- Windows 7 (64bits)
- CentOS 5.2 (64bits)
- Ubuntu 9.04 (64bits)

All running different update of version 6 of Java.


JR Schmidt
Username: Schmidt

Post Number: 117
Registered: 11-2006
Posted on Thursday, October 08, 2009 - 5:20 pm:   

This is the expected behavior. The 'Electrophilic (HOMO) frontier density' is NOT the same the HOMO. What you are plotting is a projection in that case is a thermally averaged projection of the HOMO onto an isosurface of the electron density (not the electrostatic potential). This would give you a sense of where an electrophile would 'attack' the species.

Add Your Message Here
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.
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message

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