Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

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Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

The Tamm-Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations, the TDA has been shown to significantly improve...

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Bibliographic Details
Main Authors:	Cheng, Chi Y., Ryley, Matthew S., Peach, Michael J.G., Tozer, David J., Helgaker, Trygve, Teale, Andrew M.
Format:	Article
Published:	Taylor & Francis 2015
Subjects:	nuclear magnetic resonance spin–spin coupling constants Hartree–Fock theory density–functional theory coupled-cluster theory
Online Access:	https://eprints.nottingham.ac.uk/31093/

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