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.
Ctortecka , author W
1 Pith paper cite this work, alongside 8 external citations. Polarity classification is still indexing.
1
Pith paper citing it
8
external citations · OpenAlex
fields
physics.chem-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
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.