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There are 18027 results for: content related to: Triple excitations in coupled-cluster theory: Energies and analytical derivatives

  1. A Critical Assessment of Coupled Cluster Method in Quantum Chemistry

    Advances in Chemical Physics, Volume 110

    Josef Paldus, Xiangzhu Li, Pages: 1–175, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141694.ch1

  2. Applications of Post-Hartree—Fock Methods: A Tutorial

    Reviews in Computational Chemistry, Volume 5

    Rodney J. Bartlett, John F. Stanton, Pages: 65–169, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125823.ch2

  3. On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical

    International Journal of Quantum Chemistry

    Volume 52, Issue 1, 15 September 1994, Pages: 211–225, Miroslav Urban, John D. Watts and Rodney J. Bartlett

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560520121

  4. An Introduction to Coupled Cluster Theory for Computational Chemists

    Reviews in Computational Chemistry, Volume 14

    T. Daniel Crawford, Henry F. Schaefer, Pages: 33–136, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125915.ch2

  5. Spin-Adapted restricted Hartree–Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals

    International Journal of Quantum Chemistry

    Volume 55, Issue 2, 15 July 1995, Pages: 187–203, Pavel Neogrády and Miroslav Urban

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560550214

  6. Investigation of an asymmetric triple-excitation correction for coupled-cluster energies

    International Journal of Quantum Chemistry

    Volume 70, Issue 4-5, 1998, Pages: 601–611, T. Daniel Crawford and John F. Stanton

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z

  7. The ACES II program system

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 879–894, John F. Stanton, Jürgen Gauss, John D. Watts, Walter J. Lauderdale and Rodney J. Bartlett

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560440876

  8. Analysis of coupled cluster and quadratic configuration interaction theory in terms of sixth-order perturbation theory

    International Journal of Quantum Chemistry

    Volume 40, Issue S25, 1991, Pages: 43–70, Zhi He and Dieter Cremer

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560400809

  9. Coupled-Cluster singles, doubles, and triples calculations with hartree–fock and brueckner orbital reference determinants: A comparative study

    International Journal of Quantum Chemistry

    Volume 52, Issue S28, 12/19 February 1994, Pages: 195–203, John D. Watts and Rodney J. Bartlett

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560520820

  10. Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 271–290, M. Urban, Rodney J. Bartlett and S. A. Alexander

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560440824

  11. The Beryllium Pentamer: Trailing an Uneven Sequence of Dissociation Energies

    ChemPhysChem

    Volume 13, Issue 5, April 10, 2012, Pages: 1255–1260, Peter N. Ascik, René Rugango, Dr. Andrew C. Simmonett, Katherine R. Compaan and Prof. Henry F. Schaefer III

    Version of Record online : 5 MAR 2012, DOI: 10.1002/cphc.201101008

  12. Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes

    Journal of Computational Chemistry

    Volume 33, Issue 14, 30 May 2012, Pages: 1285–1303, Uttam Sinha Mahapatra and Sudip Chattopadhyay

    Version of Record online : 15 MAR 2012, DOI: 10.1002/jcc.22960

  13. Nearly Degenerate Isomers of C(BH)2: Cumulene, Carbene, or Carbone?

    Chemistry - A European Journal

    Volume 19, Issue 47, November 18, 2013, Pages: 15941–15954, Shiblee R. Barua, Prof. Wesley D. Allen, Prof. Elfi Kraka, Paul Jerabek, Rebecca Sure and Prof. Gernot Frenking

    Version of Record online : 7 OCT 2013, DOI: 10.1002/chem.201302181

  14. Electron attachment to DNA and RNA nucleobases: An EOMCC investigation

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 753–764, Achintya Kumar Dutta, Turbasu Sengupta, Nayana Vaval and Sourav Pal

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24892

  15. Benchmarking the Lithium–Thiophene Complex

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 708–715, Dr. Michael E. Harding and Prof. Dr. Wim Klopper

    Version of Record online : 6 DEC 2012, DOI: 10.1002/cphc.201200834

  16. Alternative ansätze in coupled-cluster theory. IV. Comparison for the two electron problem and the role of exclusion principle violating (EPV) terms

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 85–106, Péter G. Szalay and Rodney J. Bartlett

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560440809

  17. High-Accuracy Quantum Chemistry and Chiroptical Properties

    Comprehensive Chiroptical Spectroscopy: Instrumentation, Methodologies, and Theoretical Simulations, Volume 1

    Nina Berova, Prasad L. Polavarapu, Koji Nakanishi, Robert W. Woody, Pages: 675–697, 2012

    Published Online : 31 JAN 2012, DOI: 10.1002/9781118120187.ch23

  18. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Journal of Computational Chemistry

    Volume 36, Issue 12, May 5, 2015, Pages: 907–925, Sudip Chattopadhyay, Rajat K. Chaudhuri and Uttam Sinha Mahapatra

    Version of Record online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  19. Is There an Entrance Complex for the F+NH3 Reaction?

    Chemistry – An Asian Journal

    Volume 6, Issue 11, November 4, 2011, Pages: 3152–3156, Hao Feng, Weiguo Sun, Yaoming Xie and Henry F. Schaefer III

    Version of Record online : 16 SEP 2011, DOI: 10.1002/asia.201100468

  20. Calculations on Open-Shell Molecules: A Beginner's Guide

    Reviews in Computational Chemistry, Volume 13

    Thomas Bally, Weston Thatcher Borden, Pages: 1–97, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125908.ch1