Equation-of-Motion Coupled-Cluster Variants in Combination with Perturbative Triples Corrections in Strong Magnetic Fields.

ABSTRACT: In this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP), and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for atoms and molecules in strong magnetic fields for energies as well as one-electron properties. Moreover, non-perturbative triples corrections using the EOM-CCSD(T)(a)* scheme were implemented in the finite-field framework for the EE, SF, IP, and EA variants. These developments allow access to a large variety of electronic states as well as the investigation of IPs and EAs in a strong magnetic field. The last two indicate the relative stability of the different oxidation states of elements. The increased flexibility to target challenging electronic states and access to the electronic states of the anion and cation

SUBMITTER: Kitsaras MP 

PROVIDER: S-EPMC12573758 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature