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Second-Order Dispersion Energy Based on Multireference Description of Monomers

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2019, 15, 2, 1016-1027
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    Second-Order Dispersion Energy Based on Multireference Description of Monomers
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2019, 15, 2, 1016–1027
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    https://doi.org/10.1021/acs.jctc.8b01058
    Published December 10, 2018
    Copyright © 2018 American Chemical Society
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    Abstract

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    We propose a method for calculating a second-order dispersion energy for weakly interacting multireference systems in arbitrary electronic states. It is based on response properties obtained from extended random phase approximation equations. The introduced formalism is general and requires only one- and two-particle reduced density matrices of monomers. We combine the new method with either generalized valence bond perfect pairing (GVB) or complete active space (CAS) self-consistent field description of the interacting systems. In addition to a general scheme, three approximations, leading to significant reduction of the computational cost, are developed by exploiting Dyall partitioning of the monomer Hamiltonians. For model multireference systems (H2···H2 and Be···Be) the method is accurate, unlike its single-reference-based counterpart. Neither GVB nor CAS description of single-reference monomers improves the dispersion energy with respect to the Hartree–Fock-based results.

    Copyright © 2018 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.8b01058.

    • Specification of both the active space selected for CASSCF calculations and the number of geminals considered in the GVB wave function. Second-order dispersion energies and error statistics at the uncoupled, single-pole, semicoupled, and coupled levels of theory obtained with Hartree–Fock, GVB, and CAS reference functions in the aug-cc-pVXZ (X = D,T) basis set family for the beryllium dimer and dimers from the TK21 and A24 data sets. Box plots of errors in the calculated coupled dispersion energies with respect to coupled-cluster benchmark and errors in approximate dispersion energies with respect to the coupled dispersion energies (PDF)

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    Cited By

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    This article is cited by 21 publications.

    1. Agnieszka Krzemińska, Malgorzata Biczysko, Katarzyna Pernal, Michał Hapka. Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study. The Journal of Physical Chemistry A 2024, 128 (40) , 8816-8824. https://doi.org/10.1021/acs.jpca.4c04928
    2. Daria Drwal, Katarzyna Pernal, Ewa Pastorczak. Multireference Correlated Oscillator Strengths from Adiabatic Connection Approaches Based on Extended Random Phase Approximation. Journal of Chemical Theory and Computation 2024, 20 (9) , 3659-3668. https://doi.org/10.1021/acs.jctc.4c00103
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    10. Michał Hapka, Agnieszka Krzemińska, Katarzyna Pernal. How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?. Journal of Chemical Theory and Computation 2020, 16 (10) , 6280-6293. https://doi.org/10.1021/acs.jctc.0c00681
    11. Michał Hapka, Michał Przybytek, Katarzyna Pernal. Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers. Journal of Chemical Theory and Computation 2019, 15 (12) , 6712-6723. https://doi.org/10.1021/acs.jctc.9b00925
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    16. Paweł Tecmer, Katharina Boguslawski. Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry. Physical Chemistry Chemical Physics 2022, 24 (38) , 23026-23048. https://doi.org/10.1039/D2CP02528K
    17. Krzysztof Szalewicz, Bogumił Jeziorski. Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory. Journal of Molecular Modeling 2022, 28 (9) https://doi.org/10.1007/s00894-022-05190-z
    18. Michał Hapka, Katarzyna Pernal, Hans Jørgen Aa. Jensen. An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models. The Journal of Chemical Physics 2022, 156 (17) https://doi.org/10.1063/5.0082155
    19. Javier Garcia, Rafał Podeszwa, Krzysztof Szalewicz. SAPT codes for calculations of intermolecular interaction energies. The Journal of Chemical Physics 2020, 152 (18) https://doi.org/10.1063/5.0005093
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    21. Michał Hapka, Marcin Modrzejewski, Grzegorz Chałasiński, Małgorzata M. Szczęśniak. Assessment of SAPT(DFT) with meta-GGA functionals. Journal of Molecular Modeling 2020, 26 (5) https://doi.org/10.1007/s00894-020-4340-9
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2019, 15, 2, 1016–1027
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.8b01058
    Published December 10, 2018
    Copyright © 2018 American Chemical Society
    Request reuse permissions

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