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Journal Abstract Search

157 related items for PubMed ID: 33514114

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  • 3. Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory.
    Kodrycka M, Holzer C, Klopper W, Patkowski K.
    J Chem Theory Comput; 2019 Nov 12; 15(11):5965-5986. PubMed ID: 31503481
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  • 5. Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H-Ar.
    Kritikou S, Hill JG.
    J Chem Theory Comput; 2015 Nov 10; 11(11):5269-76. PubMed ID: 26574321
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  • 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
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  • 8. Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2 )2 and (PCCP)2.
    Van Dornshuld E, Tschumper GS.
    J Comput Chem; 2014 Mar 05; 35(6):479-87. PubMed ID: 24403058
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  • 11. Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.
    Zhang J, Valeev EF.
    J Chem Theory Comput; 2012 Sep 11; 8(9):3175-86. PubMed ID: 26605729
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  • 12. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).
    Guo Y, Sivalingam K, Valeev EF, Neese F.
    J Chem Phys; 2017 Aug 14; 147(6):064110. PubMed ID: 28810785
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  • 13. Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions.
    Marchetti O, Werner HJ.
    Phys Chem Chem Phys; 2008 Jun 21; 10(23):3400-9. PubMed ID: 18535723
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  • 15. A density-fitting implementation of the density-based basis-set correction method.
    Heßelmann A, Giner E, Reinhardt P, Knowles PJ, Werner HJ, Toulouse J.
    J Comput Chem; 2024 Jun 05; 45(15):1247-1253. PubMed ID: 38348951
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  • 18. Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12.
    Ma Q, Werner HJ.
    J Chem Theory Comput; 2021 Feb 09; 17(2):902-926. PubMed ID: 33405921
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  • 19. Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases.
    Marshall MS, Burns LA, Sherrill CD.
    J Chem Phys; 2011 Nov 21; 135(19):194102. PubMed ID: 22112061
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  • 20. Explicitly correlated atomic orbital basis second order Møller-Plesset theory.
    Hollman DS, Wilke JJ, Schaefer HF.
    J Chem Phys; 2013 Feb 14; 138(6):064107. PubMed ID: 23425461
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