Analytic derivative calculation of electronicg-tensors based on multireference configuration interaction wavefunctions
Author:
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
http://www.tandfonline.com/doi/pdf/10.1080/00268970701549389
Reference46 articles.
1. Neese , F . 2007.Specialist Reports on EPR Spectroscopy, Edited by: Gilbert , B . 73London: Royal Society of Chemistry.
2. F. Neese, Biol. Mag. Res., in press, (2007)
3. Calculation of EPR g-Tensors with Density Functional Theory
4. Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory
5. Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory
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