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  Chemical applications carried out by local pair natural orbital based coupled-cluster methods

Sparta, M., & Neese, F. (2014). Chemical applications carried out by local pair natural orbital based coupled-cluster methods. Chemical Society Reviews, 43(14), 5032-5041. doi:10.1039/C4CS00050A.

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 Creators:
Sparta, Manuel1, Author              
Neese, Frank1, Author              
Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

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 Abstract: The scope of this review is to provide a brief overview of the chemical applications carried out by local pair natural orbital coupled-electron pair and coupled-cluster methods. Benchmark tests reveal that these methods reproduce, with excellent accuracy, their canonical counterparts. At the same time, the speed up achieved by exploiting the locality of the electron correlation permits us to tackle chemical systems that, due to their size, would normally only be addressable with density functional theory. This review covers a broad variety of the chemical applications e.g. simulation of transition metal catalyzed reactions, estimation of weak interactions, and calculation of lattice properties in molecular crystals. This demonstrates that modern implementations of wavefunction-based correlated methods are playing an increasingly important role in applied computational chemistry.

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Language(s): eng - English
 Dates: 2014-01-282014-03-272014-07-21
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C4CS00050A
 Degree: -

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Title: Chemical Society Reviews
  Abbreviation : Chem. Soc. Rev.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: London : Royal Society of Chemistry, etc.
Pages: - Volume / Issue: 43 (14) Sequence Number: - Start / End Page: 5032 - 5041 Identifier: ISSN: 0306-0012
CoNE: https://pure.mpg.de/cone/journals/resource/110992357259182