139 citations · 625 across the 28 of their papers we have counts for
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physics.chem-ph2016★ 12 cited
Analytic gradients for natural orbital functional theory
Ion Mitxelena, Mario Piris
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-res…
physics.chem-ph2016★ 6 cited
Potential energy curves for P2 and P2+ constructed from a strictly N-representable natural orbital functional
Mario Piris, Norman H. March
The potential energy curves of P2 and P2+ have been calculated using an approximate, albeit strictly N-representable, energy functional of the one-particle reduced density matrix:…
physics.chem-ph2016★ 18 cited
Molecular electric moments calculated by using natural orbital functional theory
Ion Mitxelena, Mario Piris
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural…