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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2012, 8, 5, 1597-1607
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Incremental Scheme for Intermolecular Interactions: Benchmarking the Accuracy and the Efficiency

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Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany
*E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2012, 8, 5, 1597–1607
Publication Date (Web):March 22, 2012
https://doi.org/10.1021/ct200686h
Copyright © 2012 American Chemical Society
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Abstract

In this work, we introduce a method to automatically compute the basis set superposition error (BSSE) for large clusters and introduce a correction scheme to improve the accuracy of incrementally expanded coupled cluster energies (CCSD(T)) using the domain-specific basis set approach. The key step for the automatic BSSE computation is the automated partitioning of the system. With the proposed scheme, one can compute the BSSE of large clusters or complexes with different fragments and different charges fully automatic. The second proposal is to use the error from an incrementally expanded MP2 calculation to reduce the error in the corresponding incremental CCSD(T) calculation (CCSD(T)|MP2). This scheme improves the accuracy of incremental CCSD(T) expansions using the domain-specific basis set significantly. The performance of the method is analyzed for intermolecular interactions of H2 and H2O clusters and for the adiabatic interaction energy of Zn(H2O)62+. The errors of the expansion are compared to basis set errors and errors introduced by a cheap lower level method, MP2. Using the proposed CCSD(T)|MP2 scheme, the largest error to the exact CCSD(T) calculation is found to be 0.14 kcal/mol for Zn(H2O)62+. With the incremental scheme, it was possible to increase the basis set of the CCSD(T) calculation for (H2O)10 to quintuple-ζ level with 2370 basis functions.

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This article is cited by 27 publications.

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  24. Michael Dolg. Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method. The Journal of Chemical Physics 2014, 140 (4) , 044114. https://doi.org/10.1063/1.4862826
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