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

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: 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