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454 related items for PubMed ID: 17059245

  • 1. High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems.
    Evangelista FA, Allen WD, Schaefer HF.
    J Chem Phys; 2006 Oct 21; 125(15):154113. PubMed ID: 17059245
    [Abstract] [Full Text] [Related]

  • 2. Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.
    Evangelista FA, Simmonett AC, Allen WD, Schaefer HF, Gauss J.
    J Chem Phys; 2008 Mar 28; 128(12):124104. PubMed ID: 18376905
    [Abstract] [Full Text] [Related]

  • 3. Coupling term derivation and general implementation of state-specific multireference coupled cluster theories.
    Evangelista FA, Allen WD, Schaefer HF.
    J Chem Phys; 2007 Jul 14; 127(2):024102. PubMed ID: 17640114
    [Abstract] [Full Text] [Related]

  • 4. Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes.
    Mahapatra US, Chattopadhyay S.
    J Comput Chem; 2012 May 30; 33(14):1285-303. PubMed ID: 22419455
    [Abstract] [Full Text] [Related]

  • 5. Perturbative triples corrections in state-specific multireference coupled cluster theory.
    Evangelista FA, Prochnow E, Gauss J, Schaefer HF.
    J Chem Phys; 2010 Feb 21; 132(7):074107. PubMed ID: 20170215
    [Abstract] [Full Text] [Related]

  • 6. Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz.
    Das S, Mukherjee D, Kállay M.
    J Chem Phys; 2010 Feb 21; 132(7):074103. PubMed ID: 20170211
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  • 10. Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism.
    Bhaskaran-Nair K, Brabec J, Aprà E, van Dam HJ, Pittner J, Kowalski K.
    J Chem Phys; 2012 Sep 07; 137(9):094112. PubMed ID: 22957560
    [Abstract] [Full Text] [Related]

  • 11. An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.
    Datta D, Mukherjee D.
    J Chem Phys; 2009 Jul 28; 131(4):044124. PubMed ID: 19655854
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  • 12. Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations.
    Brabec J, van Dam HJ, Pittner J, Kowalski K.
    J Chem Phys; 2012 Mar 28; 136(12):124102. PubMed ID: 22462830
    [Abstract] [Full Text] [Related]

  • 13. Potential energy surface studies via a single root multireference coupled cluster theory.
    Mahapatra US, Chattopadhyay S.
    J Chem Phys; 2010 Aug 21; 133(7):074102. PubMed ID: 20726630
    [Abstract] [Full Text] [Related]

  • 14. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states.
    Kowalski K, Piecuch P.
    J Chem Phys; 2004 Jan 22; 120(4):1715-38. PubMed ID: 15268302
    [Abstract] [Full Text] [Related]

  • 15. Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: the formulation and test applications for single bond breaking.
    Fang T, Li S.
    J Chem Phys; 2007 Nov 28; 127(20):204108. PubMed ID: 18052420
    [Abstract] [Full Text] [Related]

  • 16. Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: development and applications.
    Das S, Pathak S, Datta D, Mukherjee D.
    J Chem Phys; 2012 Apr 28; 136(16):164104. PubMed ID: 22559467
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  • 17. Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization.
    Mahapatra US, Chattopadhyay S.
    J Chem Phys; 2011 Jan 28; 134(4):044113. PubMed ID: 21280693
    [Abstract] [Full Text] [Related]

  • 18. Formulation and implementation of a unitary group adapted state universal multi-reference coupled cluster (UGA-SUMRCC) theory: excited and ionized state energies.
    Sen S, Shee A, Mukherjee D.
    J Chem Phys; 2012 Aug 21; 137(7):074104. PubMed ID: 22920100
    [Abstract] [Full Text] [Related]

  • 19. General-model-space state-universal coupled-cluster methods for excited states: diagonal noniterative triple corrections.
    Li X, Paldus J.
    J Chem Phys; 2006 Jan 21; 124(3):034112. PubMed ID: 16438572
    [Abstract] [Full Text] [Related]

  • 20. Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory.
    Das S, Kállay M, Mukherjee D.
    J Chem Phys; 2010 Dec 21; 133(23):234110. PubMed ID: 21186861
    [Abstract] [Full Text] [Related]

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