Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based 
Local Pair Natural Orbital Coupled Cluster Framework

Altun, Ahmet; Saitow, Masaaki; Neese, Frank; Bistoni, Giovanni

doi:10.1021/acs.jctc.8b01145

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Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

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Altun, Ahmet
Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Neese, Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Bistoni, Giovanni
Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Zitation

Altun, A., Saitow, M., Neese, F., & Bistoni, G. (2019). Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation, 15(3), 1616-1632. doi:10.1021/acs.jctc.8b01145.

Zitierlink: https://hdl.handle.net/21.11116/0000-0004-4E5E-D

Zusammenfassung

Local energy decomposition (LED) analysis
decomposes the interaction energy between two fragments
calculated at the domain-based local pair natural orbital
CCSD(T) (DLPNO-CCSD(T)) level of theory into a series
of chemically meaningful contributions and has found
widespread applications in the study of noncovalent
interactions. Herein, an extension of this scheme that allows
for the analysis of interaction energies of open-shell molecular
systems calculated at the UHF-DLPNO-CCSD(T) level is
presented. The new scheme is illustrated through applications to the CH₂···X (X = He, Ne, Ar, Kr, and water) and heme···CO
interactions in the low-lying singlet and triplet spin states. The results are used to discuss the mechanism that governs the
change in the singlet−triplet energy gap of methylene and heme upon adduct formation.