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Restrict shielding calculations to specified atoms #11

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smcolby opened this issue Aug 9, 2023 · 0 comments
Open

Restrict shielding calculations to specified atoms #11

smcolby opened this issue Aug 9, 2023 · 0 comments
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smcolby commented Aug 9, 2023

Currently all shielding values are computed, despite atom selections exposed by keyword argument.

Per NWChem docs, the user can define the number of atoms for which the shielding tensor should be calculated, followed by the list of specific atom centers.

SHIELDING [ number_of_atoms atom_list]
@smcolby smcolby added the bug Something isn't working label Aug 9, 2023
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