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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…
physics.chem-ph2020★ 13 cited
Analytic gradients for spin multiplets in natural orbital functional theory
Ion Mitxelena, Mario Piris
Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets i…