2025/07/16 by Raunak Farhaz, Florian A. Bischoff, Simon Blaschke +1 · 1 voice
Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Quantum and electron transport phenomena
paper · doi:10.1063/5.0274736
openalex publication_date 2025/07/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
The paper investigates the basis set incompleteness errors of the Hartree-Fock energies for molecules in extreme magnetic field strengths up to 5 B0 (≈106 T), considering electronic state, geometric structure, and orientation of the molecule with respect to the magnetic field. We compare the results from finite-field calculations using uncontracted correlation-consistent basis sets with the fully numerical solution using multiresolution analysis on the He atom and its dimer, as well as the methylidyne radical and the water molecule. Standard uncontracted aug-cc-pVQZ basis sets are generally reliable up to B = 0.2 B0. Between B = 0.5 B0 and 1.0 B0, care must be taken as the ground state switches to states with high multiplicities, for which standard basis sets have not been optimized. Beyond B = 1.0 B0, the angular and state dependence of these basis sets becomes too large and too unsystematic for results to be considered reliable.