Calculation of molecular g tensors. Comparison of Rayleigh-Schrödinger and Hartree-Fock perturbation theory
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference44 articles.
1. ESR g Factors of Isolated (TMTSF)+ and (TMTSF)2ClO4 Single Crystals: Comparison with Molecular Orbital Calculation
2. Variational theory for g tensor in electron paramagnetic resonance experiments: application to ferricytochrome c and azidomyoglobin
3. Overhauser Shift of the Conduction Electron Spin Resonance in (FA)2PF6Single Crystals
4. ESR-line changes in (FA)2PF6 with defect created by decomposition or irradiation
5. SCF MO INDO calculation of g-tensors of some ?-type radicals
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1. Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals;The Journal of Chemical Physics;2020-08-07
2. Ab Initio and Density Functional Calculations of Electronic g-Tensors for Organic Radicals;Progress in Theoretical Chemistry and Physics;2012-09-13
3. AB Initio and Density Functional Calculations of Electronic G-Tensors for Organic Radicals;EPR of Free Radicals in Solids;2003
4. Ab initio calculations of electric field effects on the g-tensor of a nitroxide radical;The Journal of Chemical Physics;2001-12-15
5. Electron spin resonance g tensors from general Hartree–Fock calculations;The Journal of Chemical Physics;1998-05-08
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