"Malkin, Vladimir G." . "0"^^ . "0"^^ . . . . "0002-7863" . . "Schimmelpfennig, Bernd" . "6"^^ . "[727B8700D9E0]" . . . "RIV/00216224:14310/00:00002510!RIV/2002/MSM/143102/N" . "38" . . . . "Munzarov\u00E1, Mark\u00E9ta" . "Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators"@en . . "Vaara, Juha" . "Modern density-functional methods for the calculation of electronic g-tensors have been implemented within the framework of the deMon code. All relevant perturbation operators are included. Particular emphasis has been placed on accurate yet efficient treatment of the two-electron spin-orbit terms. At an all-electron level, the computationally inexpensive atomic mean-field approximation is shown to provide spin-orbit contributions in excellent agreement with the results obtained using explicit one- and two-electron spin-orbit integrals. Spin-other-orbit contributions account for up to 25-30% of the two-electron terms and may thus be non-negligible. For systems containing heavy atoms we use a pseudopotential treatment, where quasirelativistic pseudopotentials are included in the Kohn-Sham calculation whereas appropriate spin-orbit pseudopotentials are used in the perturbational treatment of the g-tensors. This approach is shown to provide results in good agreement with the all-electron treatment, at mo"@en . "Malkina, Olga L." . "13"^^ . "Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators"@en . "Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators" . "14310" . "9206" . "Kaupp, Martin" . "Z(MSM 143100011)" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . "708229" . . "122" . "The Journal of the American Chemical Society" . . "Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators" . "RIV/00216224:14310/00:00002510" . . . "Density functional theory, g-tensors, spin-orbit coupling"@en . "1"^^ . "Modern density-functional methods for the calculation of electronic g-tensors have been implemented within the framework of the deMon code. All relevant perturbation operators are included. Particular emphasis has been placed on accurate yet efficient treatment of the two-electron spin-orbit terms. At an all-electron level, the computationally inexpensive atomic mean-field approximation is shown to provide spin-orbit contributions in excellent agreement with the results obtained using explicit one- and two-electron spin-orbit integrals. Spin-other-orbit contributions account for up to 25-30% of the two-electron terms and may thus be non-negligible. For systems containing heavy atoms we use a pseudopotential treatment, where quasirelativistic pseudopotentials are included in the Kohn-Sham calculation whereas appropriate spin-orbit pseudopotentials are used in the perturbational treatment of the g-tensors. This approach is shown to provide results in good agreement with the all-electron treatment, at mo" .