The Dalton Project's vibrational averaging module now works with ADF to compute ZORA-level vibrational corrections to EFG, NMR shielding, and spin-spin coupling constants, improving agreement with experiment for mercury compounds.
Wrackmeyer \ and\ author R
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Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation
The Dalton Project's vibrational averaging module now works with ADF to compute ZORA-level vibrational corrections to EFG, NMR shielding, and spin-spin coupling constants, improving agreement with experiment for mercury compounds.