2 papers
physics.chem-ph2026
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
Laura Grazioli, Yukuan Hu, Tommaso Nottoli +2
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically…
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…