42 citations · 213 across the 13 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★ 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…