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April 7, 2020

Viewing beta spin orbitals Log Out | Topics | Search
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Author Message
Matthew Kennedy
Unregistered guest
Posted on Friday, November 19, 2010 - 9:28 am:   

I am running a calculation on a triplet molecule where we're interested in seeing the excited state transitions to see if we can decipher where the electron density is moving to/from. The system has 186 electrons (94 alpha spin, 92 beta spin). The transitions of interest (the strongest ones) are both doubly occupied orbital --> singly occupied orbital transitions.

Since we are having this doubly occupied to singly occupied transitions, the transitions should be involving a beta spin electron and a beta spin virtual, as to preserve spin. When I look at the molecular orbitals in the viewer they all have occupancy of 1 and there are 94 occupied, so I know I am viewing the alpha spin electrons....but as I just said, I'm actually interested in the beta spin electrons. Anyone know a way to view the beta spin orbitals?

Edit: I'm working with QChem as my computational engine
JR Schmidt
Username: Schmidt

Post Number: 168
Registered: 11-2006
Posted on Friday, November 19, 2010 - 10:08 am:   

For UHF/ROHF calculations, the orbitals are ordered in a strange way: the beta spin orbitals are located after ALL the alpha spin orbital -- including the virtual (unoccupied) alpha orbitals. Keep looking, and you should find them later in the list.
Matthew Kennedy
Unregistered guest
Posted on Friday, November 19, 2010 - 2:27 pm:   

Thanks JR! I appreciate the quick and very informative response!
Andrew Rappe
Unregistered guest
Posted on Thursday, August 30, 2018 - 5:03 pm:   

I am finding the problem that Matthew reported, but the solution posted by JR doesn't seem to work for me. Using Version: 17.0.010e if I run UHF / B3LYP / triplet / 6-31G* I do not see the beta orbitals in the list. Triplet O atom has 15 alpha and 15 beta orbitals in GAMESS, but Webmo only shows the 15 alpha.
JR Schmidt
Username: Schmidt

Post Number: 624
Registered: 11-2006
Posted on Friday, August 31, 2018 - 1:54 pm:   

This was an issue with the GAMESS parsing, specifically. I am just finalizing testing for this patch.

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