Vast difference in g-tensors when calculating with and without symmetry


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Posted by Asha Roberts on November 20, 2015 at 16:42:35:

Hello,

I am using the single aniso module to calculate g-tensors in 1/2 pseudo spin for a 6-coordinate Co(II)-ion. Depending on whether I include symmetry (Cs) or not, I get vastly different g-tensors. I have checked the active space and I am using the d-dominated MOs. I do not understand why the anisotropy is so different with and without symmetry included.

Kind regards,
Asha Roberts


g-tensors:

no symmetry
gX = 4.233019964
gY = 4.234694158
gZ = 4.918052617

Cs symmetry
gX = 0
gY = 0.000000003
gZ = 9.11188241


Co 0.00000 0.00000 3.00000
N 1.75500 0.00000 1.75900
N -0.87800 1.52000 1.75900
N -0.87800 -1.52000 1.75900
O 0.83700 -1.45000 4.18400
O 0.83700 1.45000 4.18400
O -1.67400 -0.00000 4.18400
H 1.48300 0.00000 0.79600
H 2.30000 0.81600 1.95100
H 2.30000 -0.81600 1.95100
H -0.74200 1.28500 0.79600
H -1.85700 1.58300 1.95100
H -0.44300 2.40000 1.95100
H -0.74200 -1.28500 0.79600
H -0.44300 -2.40000 1.95100
H -1.85700 -1.58300 1.95100
H 1.22900 -2.12800 4.73800
H 1.22900 2.12800 4.73800
H -2.45800 -0.00000 4.73800


Co.ANO-RCC-VDZP
O.ANO-RCC-VDZP
N.ANO-RCC-VDZP
H.ANO-RCC-VDZ




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