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There are 15011 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. 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

  4. 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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440876

  5. 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

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560520121

  6. 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

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560550214

  7. 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

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

  8. 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

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560520820

  9. 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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440824

  10. Localized Hartree product orbitals in correlated studies of molecules

    International Journal of Quantum Chemistry

    Volume 49, Issue 5, 15 February 1994, Pages: 559–573, S. Ajith Perera, David E. Bernholdt and Rodney J. Bartlett

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560490502

  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

    Article first published online : 5 MAR 2012, DOI: 10.1002/cphc.201101008

  12. 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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440809

  13. 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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560400809

  14. 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

  15. 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

    Article first published online : 6 MAR 2015, DOI: 10.1002/qua.24892

  16. 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

    Article first published online : 6 DEC 2012, DOI: 10.1002/cphc.201200834

  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. Analytic energy derivatives for coupled-cluster methods describing excited states: General formulas and comparison of computational costs

    International Journal of Quantum Chemistry

    Volume 55, Issue 2, 15 July 1995, Pages: 151–163, Péter G. Szalay

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560550210

  19. On the convergence of MBPT and CC nuclear magnetic shielding constants of BH toward the full CI limit

    International Journal of Quantum Chemistry

    Volume 56, Issue S29, 25 February/4 March 1995, Pages: 437–442, Jürgen Gauss and Kenneth Ruud

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560560847

  20. A comparative basis-set study of NeH+ using coupled-cluster techniques

    International Journal of Quantum Chemistry

    Volume 49, Issue 4, 5 February 1994, Pages: 495–509, Phil Pendergast, John M. Heck and Edward F. Hayes

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560490413