Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes-Reference-Cited by-同舟云学术

Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes

Published:2008-08-14 Issue:6 Volume:129 Page:064109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Rinkevicius Zilvinas,de Almeida Katia Julia,Vahtras Olav

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.2964102

Reference68 articles.

1. Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties

2. Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory

3. Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

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