Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian.

ABSTRACT: Strong magnetic fields such as those found on white dwarfs have significant effects on the electronic structures of atoms and molecules. However, the vast majority of molecular studies in the literature in such fields are carried out with Gaussian basis sets designed for zero field, leading to large basis set truncation errors [Lehtola et al., Mol. Phys. 2020, 118, e1597989]. In this work, we aim to identify the failures of the Gaussian basis sets in atomic calculations to guide the design of new basis sets for strong magnetic fields. We achieve this by performing fully numerical electronic structure calculations at the complete basis set (CBS) limit for the ground state and low lying excited states of the atoms 1 ≤ Z ≤ 18 in weak to intermediate magnetic fields

SUBMITTER: Astrom H 

PROVIDER: S-EPMC10758122 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature