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175 related items for PubMed ID: 28810785

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital.
    Guo Y, Pavošević F, Sivalingam K, Becker U, Valeev EF, Neese F.
    J Chem Phys; 2023 Mar 28; 158(12):124120. PubMed ID: 37003738
    [Abstract] [Full Text] [Related]

  • 3. SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.
    Guo Y, Sivalingam K, Valeev EF, Neese F.
    J Chem Phys; 2016 Mar 07; 144(9):094111. PubMed ID: 26957161
    [Abstract] [Full Text] [Related]

  • 4. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies.
    Schapiro I, Sivalingam K, Neese F.
    J Chem Theory Comput; 2013 Aug 13; 9(8):3567-80. PubMed ID: 26584112
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  • 5. Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.
    Shiozaki T, Werner HJ.
    J Chem Phys; 2010 Oct 14; 133(14):141103. PubMed ID: 20949980
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  • 6. General orbital invariant MP2-F12 theory.
    Werner HJ, Adler TB, Manby FR.
    J Chem Phys; 2007 Apr 28; 126(16):164102. PubMed ID: 17477584
    [Abstract] [Full Text] [Related]

  • 7. Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes.
    Sokolov AY, Guo S, Ronca E, Chan GK.
    J Chem Phys; 2017 Jun 28; 146(24):244102. PubMed ID: 28668022
    [Abstract] [Full Text] [Related]

  • 8. 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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  • 11. Explicitly correlated multireference configuration interaction: MRCI-F12.
    Shiozaki T, Knizia G, Werner HJ.
    J Chem Phys; 2011 Jan 21; 134(3):034113. PubMed ID: 21261336
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  • 13. Analytical Gradient Theory for Strongly Contracted (SC) and Partially Contracted (PC) N-Electron Valence State Perturbation Theory (NEVPT2).
    Park JW.
    J Chem Theory Comput; 2019 Oct 08; 15(10):5417-5425. PubMed ID: 31503477
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  • 19. Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals.
    Hayashi M, Saitow M, Uemura K, Yanai T.
    J Chem Phys; 2024 May 21; 160(19):. PubMed ID: 38752530
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  • 20. Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg.
    Hill JG, Peterson KA.
    Phys Chem Chem Phys; 2010 Sep 21; 12(35):10460-8. PubMed ID: 20603665
    [Abstract] [Full Text] [Related]

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