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Evaluation of Incremental Correlation Energies for Open-Shell Systems: Application to the Intermediates of the 4-Exo Cyclization, Arduengo Carbenes and an Anionic Water Cluster

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Institute for Theoretical Chemistry, University of Cologne, Greinstrasse 4, 50939 Cologne, Germany
* To whom correspondence should be addressed.
Cite this: J. Phys. Chem. A 2008, 112, 37, 8762–8766
Publication Date (Web):August 20, 2008
https://doi.org/10.1021/jp8028006
Copyright © 2008 American Chemical Society
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Abstract

A fully automated procedure for incremental closed-shell CCSD calculations has been extended to open-shell cases tractable with the restricted open-shell CCSD method. It is demonstrated that for monoradical intermediates of the 4-exo cyclization, the triplet state of Arduengo carbenes as well as for water cluster anions chemical accuracy can be reached with respect to the error introduced by the local correlation treatment. Finally, it is shown that the computationally less demanding evaluation of higher-order increments in a smaller basis set does not lead to significant errors.

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This article is cited by 30 publications.

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  4. Max Schwilk, Qianli Ma, Christoph Köppl, and Hans-Joachim Werner . Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD). Journal of Chemical Theory and Computation 2017, 13 (8) , 3650-3675. https://doi.org/10.1021/acs.jctc.7b00554
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  16. Qianli Ma, Hans‐Joachim Werner. Explicitly correlated local coupled‐cluster methods using pair natural orbitals. WIREs Computational Molecular Science 2018, 8 (6) https://doi.org/10.1002/wcms.1371
  17. Hans-Joachim Werner, Christoph Köppl, Qianli Ma, Max Schwilk. Explicitly Correlated Local Electron Correlation Methods. 2017,,, 1-79. https://doi.org/10.1002/9781119129271.ch1
  18. Mandy C. Green, Hiroya Nakata, Dmitri G. Fedorov, Lyudmila V. Slipchenko. Radical damage in lipids investigated with the fragment molecular orbital method. Chemical Physics Letters 2016, 651 , 56-61. https://doi.org/10.1016/j.cplett.2016.03.014
  19. Hiroya Nakata, Dmitri G. Fedorov, Kazuo Kitaura, Shinichiro Nakamura. Extension of the fragment molecular orbital method to treat large open-shell systems in solution. Chemical Physics Letters 2015, 635 , 86-92. https://doi.org/10.1016/j.cplett.2015.06.040
  20. Joachim Friedrich, Harley R. McAlexander, Ashutosh Kumar, T. Daniel Crawford. Incremental evaluation of coupled cluster dipole polarizabilities. Physical Chemistry Chemical Physics 2015, 17 (22) , 14284-14296. https://doi.org/10.1039/C4CP05076B
  21. Carsten Müller, Beate Paulus. Wavefunction-based electron correlation methods for solids. Physical Chemistry Chemical Physics 2012, 14 (21) , 7605. https://doi.org/10.1039/c2cp24020c
  22. Masato Kobayashi, Hiromi Nakai. How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method. Physical Chemistry Chemical Physics 2012, 14 (21) , 7629. https://doi.org/10.1039/c2cp40153c
  23. Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai. Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application. Theoretical Chemistry Accounts 2011, 130 (2-3) , 411-417. https://doi.org/10.1007/s00214-011-1008-7
  24. Katarzyna Walczak, Joachim Friedrich, Michael Dolg. Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies. Chemical Physics 2010, 376 (1-3) , 36-45. https://doi.org/10.1016/j.chemphys.2010.07.032
  25. Joachim Friedrich, David P. Tew, Wim Klopper, Michael Dolg. Automated incremental scheme for explicitly correlated methods. The Journal of Chemical Physics 2010, 132 (16) , 164114. https://doi.org/10.1063/1.3394017
  26. Joachim Friedrich, Michael Hanrath, Michael Dolg. Fully Automated Implementation of the Incremental Scheme for Correlation Energies. Zeitschrift für Physikalische Chemie 2010, 224 (3-4) , 513-525. https://doi.org/10.1524/zpch.2010.6121
  27. Joachim Friedrich, Sonia Coriani, Trygve Helgaker, Michael Dolg. Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. The Journal of Chemical Physics 2009, 131 (15) , 154102. https://doi.org/10.1063/1.3243864
  28. Joachim Friedrich, Katarzyna Walczak, Michael Dolg. Evaluation of core and core–valence correlation contributions using the incremental scheme. Chemical Physics 2009, 356 (1-3) , 47-53. https://doi.org/10.1016/j.chemphys.2008.10.030
  29. Ilka Schmitt, Karin Fink, Volker Staemmler. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces : Part I. A single Cu atom on the polar surfaces of ZnO. Physical Chemistry Chemical Physics 2009, 11 (47) , 11196. https://doi.org/10.1039/b907843f
  30. Joachim Friedrich, Michael Dolg. Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer. The Journal of Chemical Physics 2008, 129 (24) , 244105. https://doi.org/10.1063/1.3043797

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