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  Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

Schneider, W. B., Bistoni, G., Sparta, M., Saitow, M., Riplinger, C., Auer, A. A., et al. (2016). Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation, 12(10), 4778-4792. doi:10.1021/acs.jctc.6b00523.

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 Creators:
Schneider, Wolfgang B.1, Author           
Bistoni, Giovanni1, Author           
Sparta, Manuel1, Author           
Saitow, Masaaki1, Author           
Riplinger, Christoph1, Author           
Auer, Alexander A.1, Author           
Neese, Frank1, Author           
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1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

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 Abstract: The local coupled cluster method DLPNO-CCSD(T) allows calculations on systems containing hundreds of atoms to be performed while typically reproducing canonical CCSD(T) energies with chemical accuracy. In this work, we present a scheme for decomposing the DLPNO-CCSD(T) interaction energy between two molecules into physical meaningful contributions, providing a quantification of the most important components of the chemical interaction. The method, called Local Energy Decomposition (LED), is straightforward and requires negligible additional computing time. Both the Hartree–Fock and the correlation energy are decomposed into contributions from localized or pairs of localized occupied orbitals. Assigning these localized orbitals to fragments allows one to differentiate between intra- and intermolecular contributions to the interaction energy. Accordingly, the interaction energy can be decomposed into electronic promotion, electrostatic, exchange, dynamic charge polarization, and dispersion contributions. The LED scheme is applied to a number of test cases ranging from weakly, dispersively bound complexes to systems with strong ionic interactions. The dependence of the results on the one-particle basis set and various technical aspects, such as the localization scheme, are carefully studied in order to ensure that the results do not suffer from technical artifacts. A numerical comparison between the DLPNO-CCSD(T)/LED and the popular symmetry adapted perturbation theory (DFT-SAPT) is made, and the limitations of the proposed scheme are discussed.

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Language(s): eng - English
 Dates: 2016-05-202016-09-092016-10-11
 Publication Status: Published in print
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.6b00523
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Abbreviation : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 12 (10) Sequence Number: - Start / End Page: 4778 - 4792 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832