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Calculation of spin-orbit coupling within the LFDFT: Applications to [NiX₄]²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻)

Atanasov, Mihail ; Rauzy, Cédrick ; Baettig, Pio ; Daul, Claude A.

In: International Journal of Quantum Chemistry, 2005, vol. 102, p. 119-131

Spin-orbit coupling has been introduced into our newly developed ligand field density functional theory (LFDFT), using the zero-order regular approximation as implemented into the Amsterdam density functional (ADF) code. Application of the formalism to a series of NiX₄²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻) compounds shows the increasing importance of intra-ligand spin-orbit coupling across the F,...