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131 related items for PubMed ID: 33887918

  • 1. Analytical energy gradient for the second-order Møller-Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution.
    Negishi N, Yokogawa D.
    J Chem Phys; 2021 Apr 21; 154(15):154101. PubMed ID: 33887918
    [Abstract] [Full Text] [Related]

  • 2. Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.
    Bozkaya U, Sherrill CD.
    J Chem Phys; 2013 May 14; 138(18):184103. PubMed ID: 23676025
    [Abstract] [Full Text] [Related]

  • 3. A scaled explicitly correlated F12 correction to second-order Møller-Plesset perturbation theory.
    Urban L, Thompson TH, Ochsenfeld C.
    J Chem Phys; 2021 Jan 28; 154(4):044101. PubMed ID: 33514114
    [Abstract] [Full Text] [Related]

  • 4. Theoretical study on electronic and spin structures of [Fe2S2](2+,+) cluster: reference interaction site model self-consistent field (RISM-SCF) and multireference second-order Møller-Plesset perturbation theory (MRMP) approach.
    Higashi M, Kato S.
    J Phys Chem A; 2005 Nov 03; 109(43):9867-74. PubMed ID: 16833302
    [Abstract] [Full Text] [Related]

  • 5. Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory.
    Bozkaya U.
    J Chem Phys; 2014 Sep 28; 141(12):124108. PubMed ID: 25273413
    [Abstract] [Full Text] [Related]

  • 6. Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory.
    Győrffy W, Knizia G, Werner HJ.
    J Chem Phys; 2017 Dec 07; 147(21):214101. PubMed ID: 29221401
    [Abstract] [Full Text] [Related]

  • 7. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
    Göltl F, Grüneis A, Bučko T, Hafner J.
    J Chem Phys; 2012 Sep 21; 137(11):114111. PubMed ID: 22998253
    [Abstract] [Full Text] [Related]

  • 8. A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies.
    DiStasio RA, Jung Y, Head-Gordon M.
    J Chem Theory Comput; 2005 Sep 21; 1(5):862-76. PubMed ID: 26641903
    [Abstract] [Full Text] [Related]

  • 9. Improving the accuracy of Møller-Plesset perturbation theory with neural networks.
    McGibbon RT, Taube AG, Donchev AG, Siva K, Hernández F, Hargus C, Law KH, Klepeis JL, Shaw DE.
    J Chem Phys; 2017 Oct 28; 147(16):161725. PubMed ID: 29096510
    [Abstract] [Full Text] [Related]

  • 10. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis.
    Distasio RA, Steele RP, Rhee YM, Shao Y, Head-Gordon M.
    J Comput Chem; 2007 Apr 15; 28(5):839-56. PubMed ID: 17219361
    [Abstract] [Full Text] [Related]

  • 11. Correlated one-body potential from second-order Møller-Plesset perturbation theory: alternative to orbital-optimized MP2 method.
    Lan TN, Yanai T.
    J Chem Phys; 2013 Jun 14; 138(22):224108. PubMed ID: 23781784
    [Abstract] [Full Text] [Related]

  • 12. Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles.
    Cacelli I, Lipparini F, Greff da Silveira L, Jacobs M, Livotto PR, Prampolini G.
    J Chem Phys; 2019 Jun 21; 150(23):234113. PubMed ID: 31228912
    [Abstract] [Full Text] [Related]

  • 13. Homogeneous and heterogeneous noncovalent dimers of formaldehyde and thioformaldehyde: structures, energetics, and vibrational frequencies.
    Van Dornshuld E, Holy CM, Tschumper GS.
    J Phys Chem A; 2014 May 08; 118(18):3376-85. PubMed ID: 24766482
    [Abstract] [Full Text] [Related]

  • 14. Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.
    Bozkaya U.
    J Chem Phys; 2013 Sep 14; 139(10):104116. PubMed ID: 24050337
    [Abstract] [Full Text] [Related]

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  • 16. The origin of deficiency of the supermolecule second-order Moller-Plesset approach for evaluating interaction energies.
    Cybulski SM, Lytle ML.
    J Chem Phys; 2007 Oct 14; 127(14):141102. PubMed ID: 17935376
    [Abstract] [Full Text] [Related]

  • 17. Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory.
    Hesselmann A.
    J Chem Phys; 2008 Apr 14; 128(14):144112. PubMed ID: 18412428
    [Abstract] [Full Text] [Related]

  • 18. Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations.
    Schütz M, Werner HJ, Lindh R, Manby FR.
    J Chem Phys; 2004 Jul 08; 121(2):737-50. PubMed ID: 15260600
    [Abstract] [Full Text] [Related]

  • 19. Calculation of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and scaled same-spin second-order Møller-Plesset perturbation theory.
    Sánchez HR.
    J Comput Chem; 2020 Apr 15; 41(10):1012-1017. PubMed ID: 31975421
    [Abstract] [Full Text] [Related]

  • 20. Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme.
    Kristensen K, Jørgensen P, Jansík B, Kjærgaard T, Reine S.
    J Chem Phys; 2012 Sep 21; 137(11):114102. PubMed ID: 22998244
    [Abstract] [Full Text] [Related]

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