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December 12, 2019

View MOs in a ZINDO UV/Vis calculation Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » View Molecular Orbitals » View MOs in a ZINDO UV/Vis calculation « Previous Next »

Author Message
Will Kennerly
Unregistered guest
Posted on Sunday, April 01, 2012 - 12:34 pm:   

I am using Gaussian to calculate UV/Vis spectra with semiempirical ZINDO calculations. Of course WebMO can prepare the input and show the spectra just fine, though you have to manually edit the route line like so:

#N CIS=(NStates=10)/ZINDO

However I would also like to see the MOs that are calculated. This data can be generated when you add "Pop=Full" to the route line. The data is printed in the output file, but there is no obvious option to view the MOs graphically with the WebMO interface. Is there a way to do so?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 243
Registered: 11-2006
Posted on Sunday, April 01, 2012 - 3:56 pm:   

Send me an example output file, and will see if it is possible.
Will Kennerly
Unregistered guest
Posted on Sunday, April 01, 2012 - 4:46 pm:   

Thanks very much, the job archive is attached.
Includes checkpoint file, too.

application/x-tarJob archive
archive144789.tar (13168.6 k)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 244
Registered: 11-2006
Posted on Monday, April 02, 2012 - 1:31 pm:   

This appears to work fine IF you also include the 'GFINPUT' keyword, which contains the basis set information (strange, for ZINDO, but true) that is necessary for WebMO to view the MOs. Just add this keyword and you can view the MOs.
Will Kennerly
Unregistered guest
Posted on Monday, April 02, 2012 - 10:44 pm:   

Wow, it works, thanks! I'm pleased WebMO is so flexible that it displays graphical output based on the output file's content and not on the dropdown menu selections which can only be picked one at a time.

For reference, here's the full route line:

#N CIS=(NStates=10)/ZINDO Pop=Full GFPRINT

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