Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine.

Abstract

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive… (More)
DOI: 10.1063/1.4961242

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Cite this paper

@article{Fabin2016TowardsQT, title={Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine.}, author={Jes{\'u}s San Fabi{\'a}n and S. Omar and Jos{\'e} Manuel Garc{\'i}a de la Vega}, journal={The Journal of chemical physics}, year={2016}, volume={145 8}, pages={084301} }