42 citations · 213 across the 13 of their papers we have counts for
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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…
physics.comp-ph2020★ 42 cited
DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistry
Mario Piris, Ion Mitxelena
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is…