Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory.

Shadan Ghassemi Tabrizi,Alexei V. Arbuznikov,Carlos A. Jiménez-Hoyos,Martin Kaupp

Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory.

2020

Shadan Ghassemi Tabrizi
Alexei V. Arbuznikov
Carlos A. Jiménez-Hoyos
Martin Kaupp

We assess the calculation of hyperfine coupling (HFC) tensors by different variants of Projected Hartree-Fock (PHF) theory. For a set of small main-group S = ½ radicals (BO, CO+, CN, AlO, vinyl, me...

Keywords:

Radical
Atomic physics
Hartree–Fock method
Physics
hyperfine coupling
Tensor

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