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665 related items for PubMed ID: 17219361

  • 1. 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]

  • 2. 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 15; 1(5):862-76. PubMed ID: 26641903
    [Abstract] [Full Text] [Related]

  • 3. Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.
    Steele RP, DiStasio RA, Shao Y, Kong J, Head-Gordon M.
    J Chem Phys; 2006 Aug 21; 125(7):074108. PubMed ID: 16942323
    [Abstract] [Full Text] [Related]

  • 4. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC, Li AH, Chao SD.
    J Phys Chem A; 2007 Nov 22; 111(46):11922-9. PubMed ID: 17963367
    [Abstract] [Full Text] [Related]

  • 5. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T, Grimme S.
    Acc Chem Res; 2008 Apr 22; 41(4):569-79. PubMed ID: 18324790
    [Abstract] [Full Text] [Related]

  • 6. Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria.
    Doser B, Lambrecht DS, Kussmann J, Ochsenfeld C.
    J Chem Phys; 2009 Feb 14; 130(6):064107. PubMed ID: 19222267
    [Abstract] [Full Text] [Related]

  • 7. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
    Dabkowska I, Jurecka P, Hobza P.
    J Chem Phys; 2005 May 22; 122(20):204322. PubMed ID: 15945739
    [Abstract] [Full Text] [Related]

  • 8. Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory.
    Li AH, Chao SD.
    J Chem Phys; 2006 Sep 07; 125(9):094312. PubMed ID: 16965085
    [Abstract] [Full Text] [Related]

  • 9. Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation.
    Valeev EF, Janssen CL.
    J Chem Phys; 2004 Jul 15; 121(3):1214-27. PubMed ID: 15260663
    [Abstract] [Full Text] [Related]

  • 10. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.
    Jung Y, Lochan RC, Dutoi AD, Head-Gordon M.
    J Chem Phys; 2004 Nov 22; 121(20):9793-802. PubMed ID: 15549852
    [Abstract] [Full Text] [Related]

  • 11. An ab initio benchmark study of hydrogen bonded formamide dimers.
    Frey JA, Leutwyler S.
    J Phys Chem A; 2006 Nov 16; 110(45):12512-8. PubMed ID: 17091957
    [Abstract] [Full Text] [Related]

  • 12. Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.
    Hättig C, Hellweg A, Köhn A.
    Phys Chem Chem Phys; 2006 Mar 14; 8(10):1159-69. PubMed ID: 16633596
    [Abstract] [Full Text] [Related]

  • 13. Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.
    Katouda M, Nagase S.
    J Chem Phys; 2010 Nov 14; 133(18):184103. PubMed ID: 21073209
    [Abstract] [Full Text] [Related]

  • 14. Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems.
    Izmaylov AF, Scuseria GE.
    Phys Chem Chem Phys; 2008 Jun 21; 10(23):3421-9. PubMed ID: 18535725
    [Abstract] [Full Text] [Related]

  • 15. Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions.
    Bochevarov AD, Sherrill CD.
    J Chem Phys; 2005 Jun 15; 122(23):234110. PubMed ID: 16008433
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI, Erhardt PW.
    J Phys Chem A; 2008 May 08; 112(18):4342-54. PubMed ID: 18373368
    [Abstract] [Full Text] [Related]

  • 18. A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r(12) perturbation theory.
    Klopper W.
    J Chem Phys; 2004 Jun 15; 120(23):10890-5. PubMed ID: 15268119
    [Abstract] [Full Text] [Related]

  • 19. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
    Pitonák M, Riley KE, Neogrády P, Hobza P.
    Chemphyschem; 2008 Aug 04; 9(11):1636-44. PubMed ID: 18574830
    [Abstract] [Full Text] [Related]

  • 20. Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.
    Gresh N, Kafafi SA, Truchon JF, Salahub DR.
    J Comput Chem; 2004 Apr 30; 25(6):823-34. PubMed ID: 15011254
    [Abstract] [Full Text] [Related]

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