|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:
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?
Post Number: 243
|Posted on Sunday, April 01, 2012 - 3:56 pm: |
Send me an example output file, and will see if it is possible.
|Posted on Sunday, April 01, 2012 - 4:46 pm: |
Thanks very much, the job archive is attached.
Includes checkpoint file, too.
Post Number: 244
|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.
|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