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 shielding keyword must be specified in the do section. A minimal working example is provided:
- do
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
Shielding constant (ppm): 478.933240501368
Total shielding tensor (ppm):
=============================================
1 2 3
1 446.23644572 0.00374377 0.00000000
2 0.00673237 508.39775671 -0.00000000
3 0.00000000 -0.00000000 482.16551907
=============================================
Diamagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 413.60811580 -0.00047820 -0.00000000
2 -0.00024939 385.93340808 0.00000000
3 0.00000000 0.00000000 379.67263668
=============================================
Paramagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 32.62832992 0.00422198 0.00000000
2 0.00698176 122.46434863 -0.00000000
3 0.00000000 -0.00000000 102.49288239
=============================================
- Nucleus 2, Element H
Shielding constant (ppm): 54.329883959251
Total shielding tensor (ppm):
=============================================
1 2 3
1 72.35192848 19.03481007 0.00000000
2 20.78870715 49.51997391 0.00000000
3 -0.00000000 0.00000000 41.11774948
=============================================
Diamagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 70.09066960 15.32039507 0.00000000
2 12.61731692 46.15443534 0.00000000
3 -0.00000000 0.00000000 42.10516303
=============================================
Paramagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 2.26125889 3.71441501 0.00000000
2 8.17139023 3.36553858 0.00000000
3 -0.00000000 0.00000000 -0.98741355
=============================================
- Nucleus 3, Element H
Shielding constant (ppm): 54.339124416319
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
=============================================
Diamagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 70.10023832 -15.32330845 -0.00000000
2 -12.61991016 46.16485587 0.00000000
3 0.00000000 0.00000000 32.41077414
=============================================
Paramagnetic contribution to the shielding tensor (ppm):
=============================================
1 2 3
1 2.26099740 -3.71572521 -0.00000000
2 -8.17387347 3.36662767 0.00000000
3 -0.00000000 -0.00000000 8.71387985
=============================================