ArticleJournal of chemical theory and computation2024
Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- 5- and 6-Membered Rings: A Natural Orbital Functional Study.Journal of chemical theory and computation · 2026Article
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Authors and funding
4 authors.
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Abstract
In this work, we explore the use of Piris natural orbital functionals (PNOFs) to calculate excited-state energies by coupling their reconstructed second-order reduced density matrix with the extended random-phase approximation (ERPA). We have named the general method PNOF-ERPA, and specific approaches are referred to as PNOF-ERPA0, PNOF-ERPA1, and PNOF-ERPA2, according to the way the excitation operator is built. The implementation has been tested in the first excited states of H
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