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Title: Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

Abstract

The practical utility of Møller–Plesset (MP) perturbation theory is severely constrained by the use of Hartree–Fock (HF) orbitals. It has recently been shown that the use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could lead to a significant reduction in MP3 error. In this work, we examine whether density functional theory (DFT)-optimized orbitals can be similarly employed to improve the performance of MP theory at both the MP2 and MP3 levels. We find that the use of DFT orbitals leads to significantly improved performance for prediction of thermochemistry, barrier heights, noncovalent interactions, and dipole moments relative to the standard HF-based MP theory. Indeed, MP3 (with or without scaling) with DFT orbitals is found to surpass the accuracy of coupled-cluster singles and doubles (CCSD) for several data sets. We also found that the results are not particularly functional sensitive in most cases (although range-separated hybrid functionals with low delocalization error perform the best). As such, MP3 based on DFT orbitals thus appears to be an efficient, noniterative O(N6) scaling wave-function approach for single-reference electronic structure computations. Scaled MP2 with DFT orbitals is also found to be quite accurate in many cases, although modern double hybrid functionals are likelymore » to be considerably more accurate.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1779263
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 16; Journal Issue: 12; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Energy; Basis sets; Quantum mechanics; Electron correlation; Density functional theory

Citation Formats

Rettig, Adam, Hait, Diptarka, Bertels, Luke W., and Head-Gordon, Martin. Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals. United States: N. p., 2020. Web. doi:10.1021/acs.jctc.0c00986.
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Rettig, Adam, Hait, Diptarka, Bertels, Luke W., & Head-Gordon, Martin. Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals. United States. https://doi.org/10.1021/acs.jctc.0c00986
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Rettig, Adam, Hait, Diptarka, Bertels, Luke W., and Head-Gordon, Martin. Sun . "Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals". United States. https://doi.org/10.1021/acs.jctc.0c00986. https://www.osti.gov/servlets/purl/1779263.
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@article{osti_1779263,
title = {Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals},
author = {Rettig, Adam and Hait, Diptarka and Bertels, Luke W. and Head-Gordon, Martin},
abstractNote = {The practical utility of Møller–Plesset (MP) perturbation theory is severely constrained by the use of Hartree–Fock (HF) orbitals. It has recently been shown that the use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could lead to a significant reduction in MP3 error. In this work, we examine whether density functional theory (DFT)-optimized orbitals can be similarly employed to improve the performance of MP theory at both the MP2 and MP3 levels. We find that the use of DFT orbitals leads to significantly improved performance for prediction of thermochemistry, barrier heights, noncovalent interactions, and dipole moments relative to the standard HF-based MP theory. Indeed, MP3 (with or without scaling) with DFT orbitals is found to surpass the accuracy of coupled-cluster singles and doubles (CCSD) for several data sets. We also found that the results are not particularly functional sensitive in most cases (although range-separated hybrid functionals with low delocalization error perform the best). As such, MP3 based on DFT orbitals thus appears to be an efficient, noniterative O(N6) scaling wave-function approach for single-reference electronic structure computations. Scaled MP2 with DFT orbitals is also found to be quite accurate in many cases, although modern double hybrid functionals are likely to be considerably more accurate.},
doi = {10.1021/acs.jctc.0c00986},
journal = {Journal of Chemical Theory and Computation},
number = 12,
volume = 16,
place = {United States},
year = {Sun Nov 08 00:00:00 EST 2020},
month = {Sun Nov 08 00:00:00 EST 2020}
}
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Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
journal, October 2020

  • Hait, Diptarka; Haugen, Eric A.; Yang, Zheyue
  • The Journal of Chemical Physics, Vol. 153, Issue 13
  • DOI: 10.1063/5.0018833
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    Works referencing / citing this record:

    Orbital Optimized Density Functional Theory for Electronic Excited States
    text, January 2021

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