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

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.

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 Creators:
Altun, Ahmet1, Author           
Saitow, Masaaki2, Author
Neese, Frank3, Author           
Bistoni, Giovanni1, Author           
Affiliations:
1Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
2Department of Chemistry, Graduate School of Science, Nagoya University, 1-5 Chikusa-ku, 464-8602 Nagoya, Japan , ou_persistent22              
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2018-11-102019-01-312019-03-12
 Publication Status: Issued
 Pages: 17
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.8b01145
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 15 (3) Sequence Number: - Start / End Page: 1616 - 1632 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832