Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

• Published in: Molecular Physics
• Language: English
• Published: Taylor & Francis 2010
• Subjects: Physical Sciences; Hartree; Orca
• Online Access: http://hdl.handle.net/2262/46241; https://doi.org/10.1080/00268970701604655

Abstract The performance of modern density functionals for the prediction of molecular hyperfine couplings is investigated in a series of small radicals and transition metal complexes. Besodes the established BP86 (GGA) and B3LYP (hybrid) functionals we have tested two prototypical members of emergi...