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The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen)

Atanasov, Mihail ; Baerends, Evert Jan ; Baettig, Pio ; Bruyndonckx, Raf ; Daul, Claude A. ; Rauzy, Cédrick ; Zbiri, Mohamed

In: Chemical Physics Letters, 2004, vol. 399(4-6), p. 433-439

The new DFT based ligand field (LF) model is proposed to calculate the g- and A-tensors of [Co(acacen)] that is known to be a difficult case. The results obtained are compared with the ZORA approach implemented in ADF as well as with the experimental values. The calculations are in good agreement with the experimental data and demonstrate the ability of the method to reproduce the large...