Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

Using the multireference configuration interaction method due to Grimme and Waletzke, combined with the atomic mean-field approximations for the efficient calculation of spin–orbit matrix elements, the g-tensors in second-order perturbation theory have been calculated for the main group radicals CO+...

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Veröffentlicht in:	The Journal of chemical physics 2003-06, Vol.118 (21), p.9552-9562
Hauptverfasser:	Brownridge, Scott, Grein, Friedrich, Tatchen, Jörg, Kleinschmidt, Martin, Marian, Christel M.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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