9 citations · 9 across the 5 of their papers we have counts for
5 papers
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…
A State-Specific Iterative Decoupling Scheme Based on Perturbation Theory for Low-Energy Electronic States
Oussama Bindech, Saad yalouz, Vincent Robert
In this work, we introduce a selective and scalable extension of the multi-step Rayleigh-Schrodinger and Brillouin-Wigner perturbative scheme (see arXiv:2408.16505), designed to ef…
Combining Effective Hamiltonians and Brillouin-Wigner Approach: A Perturbative Approach to Spectroscopy
Oussama Bindech, Bastien Valentin, Saad Yalouz +1
The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction…
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…
Emergence of Spinmerism for Molecular Spin-Qubits Generation
Roseiro Pablo, Petit Louis, Robert Vincent +1
Molecular platforms are regarded as promising candidates in the generation of units of information for quantum computing. Herein, a strategy combining spin-crossover metal ions and…