When displaying the higher MO’s of a medium size molecule (e.g. benzene) using a basis set with diffuse orbitals (ACCD), the outer edges of some of the orbitals are cut off. Is there any way to increase the size of the field of view to see the entire orbital?
I am using Gaussian.
Thanks.
This would need a patch. Can you send me an example file (fchk or cube, for example)?
Thanks!
Geoff–
Thanks for the reply. It would be nice to get this resolved because I may
want to include an image of one of the virtual orbitals in a paper.
Here is a link to an fchk file for benzene in Dropbox (emails often do not
like large files):
Almost all of the virtual orbitals show the clipping effect.
Let me know if that link does not work. I will also try to attach the file.
Thanks,
Phil Johnson
Sorry for the delay - is there a particular orbital you’re looking at? A quick look didn’t indicate the problem…
Yes–45 is the one I am most interested in, but all the orbitals in that range are clipped on my system.