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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis
2015
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| Online Access: | http://eprints.nottingham.ac.uk/31093/ http://eprints.nottingham.ac.uk/31093/ http://eprints.nottingham.ac.uk/31093/ http://eprints.nottingham.ac.uk/31093/1/tda_spin_spin.pdf |