The calculation completes with the new code. The new code produces the same total shielding tensor as in the old code that generated the QA output, but the paramagnetic and diamagnetic tensors are different. I don't know if the change represents an improvement or a regression.
Old output, from QA/tests/benzene_nics/benzene_nics.out:
Atom: 1 bq
Diamagnetic
26.0935 0.0000 0.0000
0.0000 26.0935 0.0000
0.0000 0.0000 39.7821
Paramagnetic
-17.7957 0.0000 0.0000
0.0000 -17.7957 0.0000
0.0000 0.0000 -22.4191
Total Shielding Tensor
8.2978 0.0000 0.0000
0.0000 8.2978 0.0000
0.0000 0.0000 17.3630
isotropic = 11.3195
anisotropy = 9.0652
Principal Components and Axis System
1 2 3
17.3630 8.2978 8.2978
1 0.0000 0.7071 0.7071
2 0.0000 0.7071 -0.7071
3 1.0000 0.0000 0.0000
New output, from NWChem compiled today with changes by Huub:
Atom: 1 bq
Diamagnetic
26.0935 0.0000 -0.0000
0.0000 26.0935 0.0000
-0.0000 0.0000 -29.8045
Paramagnetic
-17.7957 0.0000 -0.0000
0.0000 -17.7957 -0.0000
-0.0000 -0.0000 47.1675
Total Shielding Tensor
8.2978 0.0000 -0.0000
0.0000 8.2978 -0.0000
-0.0000 -0.0000 17.3630
isotropic = 11.3195
anisotropy = 9.0652
Principal Components and Axis System
1 2 3
17.3630 8.2978 8.2978
1 0.0000 0.7071 0.7071
2 0.0000 0.7071 -0.7071
3 1.0000 0.0000 0.0000
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