2 papers
physics.chem-ph2025
Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme
Élodie Boutou, Juan Felipe Huan Lew-Yee, Jose Maria Mercero +1
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling betw…
physics.chem-ph2020
Chemical Reactivity Studies by the Natural-Orbital-Functional 2nd-Order-Moller-Plesset (NOF-MP2) method. Water Dehydrogenation by the Scandium Cation
Jose M. Mercero, Jesus M. Ugalde, Mario Piris
The reliability of the recently proposed natural orbital functional supplemented with second-order Møller-Plesset calculations, (NOF-MP2), has been assessed for the mechanistic stu…