2 papers
physics.chem-ph2026
5- and 6-membered rings: A natural orbital functional study
Ion Mitxelena, Juan Felipe Huan Lew-Yee, Mario Piris
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited ac…
physics.chem-ph2025
DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals
Juan Felipe Huan Lew-Yee, Ion Mitxelena, Jorge M. del Campo +1
In this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release…