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HOMO & LUMO in MOViewer Log Out | Topics | Search
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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:   

Hello,
(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.

Regards,

Camps
JR Schmidt
Moderator
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.

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