Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling

Letitia Birnoschi, Nicholas F. Chilton

Research output: Contribution to journalArticlepeer-review

Abstract

Herein we describe Hyperion, a new program for computing relativistic picture-
change-corrected magnetic resonance parameters from scalar relativistic active spacewavefunctions, with or without spin-orbit coupling (SOC) included a posteriori. Hyperion also includes a new orbital decomposition method for assisting active space selection for calculations of hyperne coupling. For benchmarking purposes we determine hyperne coupling constants of selected alkali metal, transition metal and lanthanide atoms, based on complete active space self-consistent eld spin-orbit calculations in OpenMolcas. Our results are in excellent agreement with experimental data from atomic spectroscopy, as well as theoretical predictions from 4-component relativistic calculations.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Early online date1 Jul 2022
DOIs
Publication statusPublished - 1 Jul 2022

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