| 9:40:56 PM PDT - Thu, Jun 7th 2018 |
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I have a system which I am trying to run a broken symmetry calculation. The two fragments are antiferromagnetically-coupled.
The first fragment has charge -1 and S=9/2.
The second fragment has charge -1 and also S=9/2.
The overall molecule has charge -2 and S=0.
When my input specifies the first fragment with charge= -1 multiplicity= -10, second fragment with charge=-1 multiplicity= 10, and overall molecule with charge= -2 multiplicity= 1, I do not get any error.
However, when my input specifies the first fragment with charge= -1 multiplicity= -8, second fragment with charge=-1 multiplicity= 10, and overall molecule with charge= -2 multiplicity= 1, I get an error.
Does anyone know why this is so?
I thought multiplicity is 2S+1, and so if I treat the first fragment as spin up and second fragment as spin down, the second scenario should work and not the first?
Thanks so much for any help!
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