5- and 6‑Membered Rings: A Natural Orbital Functional Study
Ion Mitxelena, Juan Felipe Huan Lew-Yee, Mario Piris
TL;DR
This paper evaluates a new method for calculating electron correlation in ring-shaped molecules, showing it works well for capturing dynamic effects.
Contribution
The study introduces and validates a modified version of the GNOF functional for capturing dynamic correlation in ring systems.
Findings
GNOFm shows small but consistent improvements over the original GNOF in describing 5- and 6-membered rings.
Both GNOF and GNOFm deliver accurate correlation energies comparable to CCSD(T) benchmarks.
The results confirm the GNOF family's reliability for dynamic correlation in complex molecular systems.
Abstract
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the original GNOF and its modified variant, GNOFm, on a set of twelve 5- and 6-membered molecular rings, systems characterized primarily by dynamic correlation. This reference set is vital as it comprises essential substructures of more complex molecules. We report complete-basis-set limit correlation energies for GNOF, GNOFm, and the benchmark CCSD(T) method. Across the Dunning basis sets, both functionals deliver a balanced and accurate description of the molecular set, with GNOFm showing small but systematic improvements while preserving the overall robustness of the original formulation. These results confirm the reliability of the GNOF family and its…
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Taxonomy
TopicsSynthesis and Properties of Aromatic Compounds · Advanced Chemical Physics Studies · Free Radicals and Antioxidants