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Got it, I'll look into that, thank you very much for the help!
Thank you for the response! I was wondering less about the occupation, more if there is a way to see how much of the overall quartet state is composed of the pi orbital. Or is the occupation of the pi orbital in the multireference quartet state directly related to that?
Hello,
I was just wondering, I saw that you are able to check the atomic contributions to a given orbital, but I was wondering if one is able to check the MO contributions to a given state calculated via CASSCF/NEVPT2 on ORCA? That is, I was wondering if one could project an MO onto a state to see its contribution to the overall state. The system I am working with is a pi / SOMO pair, and I was hoping to see the pi contribution to the overall quartet state.
Many thanks!
Hello Dr. Lu,
Thank you for the reply. Apologies, I should have specified, I meant electron spin density when I say ESP.
Philip
Hello,
For some reason when I perform coulomb and exchange integral calculations on a chromophore/radical system, the coulomb integral is nonzero (~0.04 au) but the exchange integral is always precisely zero, even when I perform the calculation on a purely quartet state. Furthermore, when I plot the spin density along a slice of the quartet state-optimzed molecule bisecting the chromophore and bridging radical, the spin density shows only nonzero density on the radical (i.e. zero ESP on the chromophore) using .molden inputs made by both ORCA and MolCAS, despite ESP showing up on a surface map visualized on Gaussian with an input cube file constructed with ORCA. Has anyone run into issues like this, or are there known bugs that might cause this?
Thanks in advance~
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