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General Questions and Answers / Shielding tensors on dummy atoms
« on: June 21, 2023, 16:42 »
Dear all,
I need to calculate NMR shielding tensors on dummy atoms (no nucleus and no basis functions, serve only as passive observers). Is there a way to do this in ATK?
- I found that the plane wave calculator can be used to calculate the shielding tensors but it does not seem to support the ghost atoms.
- Is there any way around such as defining my own atoms with no charge and no basis functions?
Thanks for help
Vaclav
I need to calculate NMR shielding tensors on dummy atoms (no nucleus and no basis functions, serve only as passive observers). Is there a way to do this in ATK?
- I found that the plane wave calculator can be used to calculate the shielding tensors but it does not seem to support the ghost atoms.
- Is there any way around such as defining my own atoms with no charge and no basis functions?
Thanks for help
Vaclav