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There are 7862 results for: content related to: Calculation of barriers to proton transfer using a variety of electron correlation methods

  1. The Multiconfiguration Self-Consistent Field Method

    Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2, Volume 69

    K. P. Lawley, Pages: 63–200, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142943.ch2

  2. Optimization and Characterization of a Multiconfigurational Self-Consistent Field (MCSCF) State

    Advances in Chemical Physics, Volume 54

    Jeppe Olsen, Danny L. Yeager, Poul Jørgensen, Pages: 1–176, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142783.ch1

  3. Nonadiabatic Interactions Between Potential Energy Surfaces: Theory and Applications

    Advances in Chemical Physics: State-Selected and State-To-State Ion-Molecule Reaction Dynamics, Part 2, Theory, Volume 82

    Byron H. Lengsfield, David R. Yarkony, Pages: 1–71, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141403.ch1

  4. Matrix-Formulated Direct Multiconfiguration Self-Consistent Field and Multiconfiguration Reference Configuration-Interaction Methods

    Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2, Volume 69

    K. P. Lawley, Pages: 1–62, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142943.ch1

  5. Columbus—a program system for advanced multireference theory calculations

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 2, March/April 2011, Pages: 191–199, Hans Lischka, Thomas Müller, Péter G. Szalay, Isaiah Shavitt, Russell M. Pitzer and Ron Shepard

    Version of Record online : 21 JAN 2011, DOI: 10.1002/wcms.25

  6. A theoretical study of the complexes of N2O with H+, Li+, and HF using various correlation methods

    International Journal of Quantum Chemistry

    Volume 38, Issue S24, 17/24 March 1990, Pages: 455–466, Janet E. Del Bene, Eric A. Stahlberg and Isaiah Shavitt

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560382445

  7. Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics

    Journal of Computational Chemistry

    Volume 14, Issue 8, August 1993, Pages: 881–894, Modesto Orozco and F.J. Luque

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540140802

  8. Effective handling of a large configuration state function expansion for an MCSCF state and improved efficiency for two-electron integral transformations in MCSCF

    International Journal of Quantum Chemistry

    Volume 23, Issue 3, March 1983, Pages: 789–809, Jeppe Olsen and Danny L. Yeager

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560230304

  9. Multireference Møller–Plesset perturbation treatment of potential energy curve of N2

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 517–526, K. Hirao

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560440847

  10. CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole

    Journal of Computational Chemistry

    Volume 30, Issue 7, May 2009, Pages: 1075–1081, Miguel A. F. de Souza, Elizete Ventura, Regiane C. M. U Araújo, Mozart N. Ramos and Silmar A. do Monte

    Version of Record online : 22 OCT 2008, DOI: 10.1002/jcc.21133

  11. A pair-excitation MCSCF calculation based on CNDO/INDO approximation I

    International Journal of Quantum Chemistry

    Volume 41, Issue 6, 20 March 1992, Pages: 785–792, Shigekazu Kumakura, Satoshi Shiraishi, Masaru Izawa and Mitsuyasu Hanamura

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560410604

  12. Structure of MCSCF electronic energy domain

    International Journal of Quantum Chemistry

    Volume 30, Issue 4, October 1986, Pages: 509–541, A. I. Panin, Yu. G. Khait and N. N. Gorinchoy

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560300406

  13. Gas-phase reactions of SiHn+ (n = 1,2) with NF3: A computational investigation on the detailed mechanistic aspects

    Journal of Computational Chemistry

    Volume 33, Issue 24, 15 September 2012, Pages: 1918–1926, Paola Antoniotti, Elena Bottizzo, Stefano Borocci, Maria Giordani and Felice Grandinetti

    Version of Record online : 28 MAY 2012, DOI: 10.1002/jcc.23023

  14. Extended Koopmans' theorem: Approximate ionization energies from MCSCF wave functions

    Journal of Computational Chemistry

    Volume 13, Issue 8, October 1992, Pages: 1004–1010, Robert C. Morrison and Guanghua Liu

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540130811

  15. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals

    Magnetism: Molecules to Materials IV: Nanosized Magnetic Materials

    Juan J. Novoa, Pilar Lafuente, Mercè Deumal, Fernando Mota, Pages: 65–117, 2003

    Published Online : 30 JAN 2003, DOI: 10.1002/3527600698.ch3

  16. Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene

    International Journal of Quantum Chemistry

    Volume 16, Issue 5, November 1979, Pages: 1103–1139, L. M. Cheung, K. R. Sundberg and K. Ruedenberg

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560160512

  17. Approximate MCSCF optimization for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H2CO, and O3

    International Journal of Quantum Chemistry

    Volume 108, Issue 1, 2008, Pages: 100–111, Dongxia Ma and Danny L. Yeager

    Version of Record online : 8 AUG 2007, DOI: 10.1002/qua.21427

  18. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals

    Magnetism: Molecules to Materials: 5 Volumes Set

    Juan J. Novoa, Pilar Lafuente, Mercè Deumal, Fernando Mota, Pages: 65–117, 2003

    Published Online : 27 JAN 2003, DOI: 10.1002/9783527620548.ch3c

  19. Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene

    Journal of Computational Chemistry

    Volume 23, Issue 5, 15 April 2002, Pages: 576–583, Michal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch and Wolfgang Quapp

    Version of Record online : 5 MAR 2002, DOI: 10.1002/jcc.10054

  20. Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene

    Journal of Computational Chemistry

    Volume 32, Issue 2, 30 January 2011, Pages: 325–337, Uttam Sinha Mahapatra, Sudip Chattopadhyay and Rajat K. Chaudhuri

    Version of Record online : 3 AUG 2010, DOI: 10.1002/jcc.21624