3 papers
physics.chem-ph2026
Exploitation of complex Abelian point groups in quantum-chemical calculations
Marios-Petros Kitsaras, Stella Stopkowicz
Quantum-chemical calculations often make use of point-group theory to exploit molecular symmetry, resulting in a reduction of the computational cost and in insights into the electr…
physics.chem-ph2025
Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields
Laura Grazioli, Marios-Petros Kitsaras, Stella Stopkowicz
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelia…
physics.chem-ph2025
Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fields
Marios-Petros Kitsaras, Florian Hampe, Lena Reimund +1
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 at…