The calculation of Hartree-Fock nuclear shielding tensors is currently available for restricted HF. A guide on how to perform generic Hartree-Fock calculations can be found in the Hartree-Fock calculation tutorial.
In addition to the necessary sections for a ground state Hartree-Fock calculation, the response keyword must be specified in the do section and the shielding keyword in the hf response section. A minimal working example is provided:
- do
response
- hf response
shielding
- method
hf
- geometry
basis: sto-3G
O 2.5369 -0.1550 0.0000
H 3.0739 0.1550 0.0000
H 2.0000 0.1550 0.0000
If successful, you should find the shielding tensors for each nucleus at the end of the output file:
- Nucleus 1, Element O
Total shielding tensor (ppm):
=============================================
1 2 3
1 446.23644572 0.00374377 -0.00000000
2 0.00673237 508.39775670 -0.00000000
3 -0.00000000 0.00000000 482.16551907
=============================================
Shielding constant (ppm): 478.933240494922
Diamagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 379.47041371 -0.01536446 0.00000000
2 -0.01462110 237.18666009 0.00000000
3 -0.00000000 0.00000000 217.18089459
=============================================
Paramagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 66.76603201 0.01910824 -0.00000000
2 0.02135347 271.21109661 -0.00000000
3 -0.00000000 0.00000000 264.98462447
=============================================
Antisymmetric part (ppm):
=============================================
1 2 3
1 0.00000000 -0.00149430 0.00000000
2 0.00149430 0.00000000 -0.00000000
3 -0.00000000 0.00000000 0.00000000
=============================================
Traceless symmetric part (ppm):
=============================================
1 2 3
1 -32.69679477 0.00523807 -0.00000000
2 0.00523807 29.46451620 0.00000000
3 -0.00000000 0.00000000 3.23227857
=============================================
- Nucleus 2, Element H
Total shielding tensor (ppm):
=============================================
1 2 3
1 72.35192848 19.03481007 0.00000000
2 20.78870715 49.51997392 0.00000000
3 0.00000000 -0.00000000 41.11774949
=============================================
Shielding constant (ppm): 54.329883961570
Diamagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 72.97100965 4.65572937 -0.00000000
2 -5.81668411 64.09472231 -0.00000000
3 0.00000000 -0.00000000 55.36768224
=============================================
Paramagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 -0.61908117 14.37908070 0.00000000
2 26.60539126 -14.57474839 0.00000000
3 0.00000000 -0.00000000 -14.24993276
=============================================
Antisymmetric part (ppm):
=============================================
1 2 3
1 0.00000000 -0.87694854 -0.00000000
2 0.87694854 0.00000000 0.00000000
3 0.00000000 -0.00000000 0.00000000
=============================================
Traceless symmetric part (ppm):
=============================================
1 2 3
1 18.02204452 19.91175861 0.00000000
2 19.91175861 -4.80991005 -0.00000000
3 0.00000000 -0.00000000 -13.21213448
=============================================
- Nucleus 3, Element H
Total shielding tensor (ppm):
=============================================
1 2 3
1 72.36123572 -19.03903367 0.00000000
2 -20.79378363 49.53148354 0.00000000
3 -0.00000000 0.00000000 41.12465399
=============================================
Shielding constant (ppm): 54.339124414787
Diamagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 72.98507103 -4.65367361 0.00000000
2 5.82098045 64.11053461 -0.00000000
3 -0.00000000 0.00000000 69.26347531
=============================================
Paramagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 -0.62383531 -14.38536005 0.00000000
2 -26.61476408 -14.57905107 0.00000000
3 -0.00000000 0.00000000 -28.13882132
=============================================
Antisymmetric part (ppm):
=============================================
1 2 3
1 0.00000000 0.87737498 0.00000000
2 -0.87737498 0.00000000 -0.00000000
3 -0.00000000 0.00000000 0.00000000
=============================================
Traceless symmetric part (ppm):
=============================================
1 2 3
1 18.02211130 -19.91640865 -0.00000000
2 -19.91640865 -4.80764088 0.00000000
3 -0.00000000 0.00000000 -13.21447043
=============================================