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Localized Orbitals for Incremental Evaluations of the Correlation Energy within the Domain-Specific Basis Set Approach

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Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany
* E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2010, 6, 6, 1834–1842
Publication Date (Web):May 7, 2010
https://doi.org/10.1021/ct1000999
Copyright © 2010 American Chemical Society
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Abstract

A modified version of the Boys localization method is proposed in order to make the domain-specific basis set approach in the framework of the incremental scheme (J. Chem. Phys.2008, 129, 244105) generally applicable. The method optimizes the molecular orbitals in one atomic orbital basis set to be similar to localized molecular orbitals in a second atomic orbital basis set under the constraint that the molecular orbitals stay orthonormal. The procedure is tested for RI-MP2 incremental correlation energy expansions for aromatic systems like naphthalene, anthracene, and tetracene as well as for conjugated hydrocarbon chains like C20H2, C20H22, or p-quaterphenyle. For all investigated systems, a rapid convergence of the incrementally expanded correlation energies to the exact RI-MP2 energies is found. Furthermore, the systematic improvability of the approach is demonstrated.

Cited By

This article is cited by 11 publications.

  1. Benjamin Fiedler, Daniel Himmel, Ingo Krossing, and Joachim Friedrich . More Stable Template Localization for an Incremental Focal-Point Approach—Implementation and Application to the Intramolecular Decomposition of Tris-perfluoro-tert-butoxyalane. Journal of Chemical Theory and Computation 2018, 14 (2) , 557-571. https://doi.org/10.1021/acs.jctc.7b00707
  2. Benjamin Fiedler, Gunnar Schmitz, Christof Hättig, and Joachim Friedrich . Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals. Journal of Chemical Theory and Computation 2017, 13 (12) , 6023-6042. https://doi.org/10.1021/acs.jctc.7b00654
  3. Benjamin Fiedler, Sonia Coriani, and Joachim Friedrich . Molecular Dipole Moments within the Incremental Scheme Using the Domain-Specific Basis-Set Approach. Journal of Chemical Theory and Computation 2016, 12 (7) , 3040-3052. https://doi.org/10.1021/acs.jctc.6b00076
  4. Tony Anacker, J. Grant Hill, and Joachim Friedrich . Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme. The Journal of Physical Chemistry A 2016, 120 (15) , 2443-2458. https://doi.org/10.1021/acs.jpca.6b01097
  5. Tony Anacker, David P. Tew, and Joachim Friedrich . First UHF Implementation of the Incremental Scheme for Open-Shell Systems. Journal of Chemical Theory and Computation 2016, 12 (1) , 65-78. https://doi.org/10.1021/acs.jctc.5b00933
  6. Konstantinos D. Vogiatzis, Wim Klopper, and Joachim Friedrich . Non-covalent Interactions of CO2 with Functional Groups of Metal–Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems. Journal of Chemical Theory and Computation 2015, 11 (4) , 1574-1584. https://doi.org/10.1021/ct5011888
  7. Joachim Friedrich and Julia Hänchen . Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies. Journal of Chemical Theory and Computation 2013, 9 (12) , 5381-5394. https://doi.org/10.1021/ct4008074
  8. Joachim Friedrich and Katarzyna Walczak . Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules. Journal of Chemical Theory and Computation 2013, 9 (1) , 408-417. https://doi.org/10.1021/ct300938w
  9. Klaus Banert, Manfred Hagedorn, Tom Pester, Nicole Siebert, Cornelius Staude, Ivan Tchernook, Katharina Rathmann, Oldamur Hollóczki, Joachim Friedrich. Rearrangement Reactions of Tritylcarbenes: Surprising Ring Expansion and Computational Investigation. Chemistry - A European Journal 2015, 21 (42) , 14911-14923. https://doi.org/10.1002/chem.201501352
  10. Tony Anacker, Joachim Friedrich. New accurate benchmark energies for large water clusters: DFT is better than expected. Journal of Computational Chemistry 2014, 35 (8) , 634-643. https://doi.org/10.1002/jcc.23539
  11. Ingmar Polenz, Friedrich Georg Schmidt, Joachim Friedrich, Ivan Tchernook, Stefan Spange. Radical Polymerization of MMA Co-initiated by 2-Phenyloxazoline. Macromolecular Chemistry and Physics 2013, 214 (13) , 1473-1483. https://doi.org/10.1002/macp.201300200

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