Correlated ab initio calculation of electronic g-tensors using a sum over 
states formulation

Neese, Frank

doi:10.1016/j.cplett.2003.09.047

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Correlated ab initio calculation of electronic g-tensors using a sum over states formulation

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Neese, Frank
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Citation

Neese, F. (2003). Correlated ab initio calculation of electronic g-tensors using a sum over states formulation. Chemical Physics Letters, 380(5-6), 721-728. doi:10.1016/j.cplett.2003.09.047.

Cite as: https://hdl.handle.net/21.11116/0000-0008-10B7-7

Abstract

An implementation of a sum-over-states (SOS) formulation for the electronic g-tensor is reported and evaluated through test calculations. The calculations include contributions from the relativistic mass correction, the gauge correction and the second-order orbital Zeeman/spin–orbit coupling part. Five different configuration interaction (CI) based methods ranging from single excitation CI to accurate multireference methods were evaluated. The results were compared to experimental data and other high-level calculations.