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There are 7376 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. 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

  4. 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

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540140802

  5. 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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560410604

  6. 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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560300406

  7. 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

  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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560230304

  9. 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

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560160512

  10. Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH2

    International Journal of Quantum Chemistry

    Volume 70, Issue 4-5, 1998, Pages: 729–736, Alexander J. McKellar, Dodi Heryadi and Danny L. Yeager

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)70:4/5<729::AID-QUA18>3.0.CO;2-X

  11. Geometrical energy derivative evaluation with MRCI wave functions

    International Journal of Quantum Chemistry

    Volume 31, Issue 1, January 1987, Pages: 33–44, Ron Shepard

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560310105

  12. MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem

    International Journal of Quantum Chemistry

    Volume 16, Issue 5, November 1979, Pages: 1069–1101, K. Ruedenberg, L. M. Cheung and S. T. Elbert

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560160511

  13. 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

  14. 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

  15. 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

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540130811

  16. Developments in the calculation of electronic wavefunctions for molecules: MCSCF, CI, and numerical SCF for molecules

    International Journal of Quantum Chemistry

    Volume 20, Issue S15, 8/14 March 1981, Pages: 69–90, Juergen Hinze and Fak. F. Chemie

    Article first published online : 19 JUN 2009, DOI: 10.1002/qua.560200809

  17. A progress report on the status of the COLUMBUS MRCI program system

    International Journal of Quantum Chemistry

    Volume 34, Issue S22, 12/19 March 1988, Pages: 149–165, Ron Shepard, Isaiah Shavitt, Russell M. Pitzer, Donald C. Comeau, Melanie Pepper, Hans Lischka, Peter G. Szalay, Reinhart Ahlrichs, Franklin B. Brown and Jian-Guo Zhao

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560340819

  18. Configuration selection in the MCSCF method. I. Application to the B1+ state of HF

    International Journal of Quantum Chemistry

    Volume 28, Issue S19, 18/23 March 1985, Pages: 247–256, K. V. Darvesh and F. Grein

    Article first published online : 19 JUN 2009, DOI: 10.1002/qua.560280824

  19. The Calculation of Potential Energy Surfaces for Excited States

    Advances in Chemical Physics: Dynamics of the Excited State, Volume 50

    K. P. Lawley, Pages: 517–587, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142745.ch8

  20. Molecular properties from perturbation theory: A Unified treatment of energy derivatives

    International Journal of Quantum Chemistry

    Volume 27, Issue 6, June 1985, Pages: 743–768, Jan Almlöf and Peter R. Taylor

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560270610