63 citations · 101 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2016★ 38 cited
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
Alain C. Vaucher, Markus Reiher
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Ha…
physics.chem-ph2014★ 63 cited
Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Mael Bosson +2
Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box…