2 papers
physics.chem-ph2026
Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear Gradients
Loris Delafosse, Vincent Robert, Saad Yalouz
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecu…
physics.chem-ph2023
A Two-Step Rayleigh-Schrödinger Brillouin-Wigner Approach to Transition Energies
Loris Delafosse, Amr Hussein, Saad Yalouz +1
Perturbative methods are attractive to describe the electronic structure of molecular systems because of their low-computational cost and systematically improvable character. In th…