<scp>Hyperion</scp>: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
Letitia Birnoschi, Nicholas F. Chilton
Abstract
. Hyperion also includes a new orbital decomposition method for assisting active space selection for calculations of hyperfine coupling. For benchmarking purposes, we determine hyperfine coupling constants of selected alkali metal, transition metal, and lanthanide atoms, based on complete active space self-consistent field spin-orbit calculations in OpenMolcas. Our results are in excellent agreement with experimental data from atomic spectroscopy as well as theoretical predictions from four-component relativistic calculations.
Topics & Concepts
Hyperfine structureRelativistic quantum chemistryAb initioScalar (mathematics)Complete active spaceSpin–orbit interactionPhysicsCoupling (piping)Atomic physicsCoupled clusterComputational physicsChemistryQuantum mechanicsAtomic orbitalMaterials scienceElectronMoleculeGeometryMetallurgyMathematicsAtomic and Subatomic Physics ResearchAdvanced NMR Techniques and ApplicationsLanthanide and Transition Metal Complexes