Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 3, Pages 1616-1632Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b01145
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Funding
- Deutsche Forschungsgemeinschaft [SPP 1807]
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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 center dot center dot center dot X (X = He, Ne, Ar, Kr, and water) and heme center dot center dot center dot 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.
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