Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory

Emmanuel Giner (1) , Lorenzo Tenti (1) , Celestino Angeli (1) , Nicolas Ferré (2)

1 Dipartimento di Scienze Chimiche e Farmaceutiche
2 ICR - Institut de Chimie Radicalaire

Domaines: Chimie

Emmanuel Giner, Lorenzo Tenti, Celestino Angeli, Nicolas Ferré. Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory. Journal of Chemical Theory and Computation, 2017, 13 (2), pp.475 - 487. ⟨10.1021/acs.jctc.6b00827⟩. ⟨hal-01774487⟩