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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-06-04 11:34:48
- imardio
- Member
- Registered: 2018-07-27
- Posts: 5
Mulliken Analysis in open-shell singlet with RASSCF
Hello everyone.
I'm doing calculations on some systems, including an open-shell singlet with RASSCF.
When the calculation converges for this particular system, it does not print the Mulliken spin population analysis.
Is there a way to print it? I would naively expect that there's a spin population per atom which would ultimately add up to zero unpaired electrons overall. But maybe I'm wrong!
Thanks in advance.
Mauricio
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#2 2019-06-04 11:56:59
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Mulliken Analysis in open-shell singlet with RASSCF
I think for a singlet you will always get zero spin everywhere, even if the system has some diradical character: at any point there is as much "up" as there is "down" (or, you can think of your system as 50% up-down and 50% down-up, so the averaged result is none). To get a non-zero spin density you'd have to split the system and different spins for different subsystems, something that I don't think is supported.
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