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There are 14940 results for: content related to: An efficient algorithm for complete active space valence bond self-consistent field calculation

  1. XMVB 2.0: A new version of Xiamen valence bond program

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 731–737, Zhenhua Chen, Fuming Ying, Xun Chen, Jinshuai Song, Peifeng Su, Lingchun Song, Yirong Mo, Qianer Zhang and Wei Wu

    Version of Record online : 20 DEC 2014, DOI: 10.1002/qua.24855

  2. Ab initio nonorthogonal valence bond methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 1, January/February 2013, Pages: 56–68, Peifeng Su and Wei Wu

    Version of Record online : 12 JUL 2012, DOI: 10.1002/wcms.1105

  3. 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

  4. A simple computational scheme for obtaining localized bonding schemes and their weights from a CASSCF wave function

    Journal of Computational Chemistry

    Volume 25, Issue 3, February 2004, Pages: 343–367, Vinzenz Bachler

    Version of Record online : 16 DEC 2003, DOI: 10.1002/jcc.10363

  5. Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

    International Journal of Chemical Kinetics

    Volume 44, Issue 3, March 2012, Pages: 179–193, Gregory R. Magoon, Jorge Aguilera-Iparraguirre, William H. Green, Jesse J. Lutz, Piotr Piecuch, Hsi-Wu Wong and Oluwayemisi O. Oluwole

    Version of Record online : 24 JAN 2012, DOI: 10.1002/kin.20702

  6. Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy

    Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Volume 93

    Björn O Roos, Kerstin Andersson, Markus P Fülscher, Per-âke Malmqvist, Luis Serrano-Andrés, Kristin Pierloot, Manuela Merchán, Pages: 219–331, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141526.ch5

  7. You have free access to this content
    A survey of recent developments in ab initio valence bond theory

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 137–151, Philippe C. Hiberty and Sason Shaik

    Version of Record online : 23 OCT 2006, DOI: 10.1002/jcc.20478

  8. DFT calculations on the allenyl Cope rearrangement of syn-7-allenylnorbornene: comparison with results obtained from CASSCF calculations

    Journal of Physical Organic Chemistry

    Volume 18, Issue 5, May 2005, Pages: 462–467, James A. Duncan and Marie C. Spong

    Version of Record online : 5 OCT 2004, DOI: 10.1002/poc.871

  9. The electronic spectrum of AgBr2: Ab initio benchmark calculations on the 2Πu and 2Σu+ charge transfer states including spin-orbit effects

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3535–3542, A. Ramírez-Solís

    Version of Record online : 24 MAY 2012, DOI: 10.1002/qua.24183

  10. You have free access to this content
    Bond electron pair: Its relevance and analysis from the quantum chemistry point of view

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 35–50, Jean-Paul Malrieu, Nathalie Guihéry, Carmen jiménez Calzado and Celestino Angeli

    Version of Record online : 15 NOV 2006, DOI: 10.1002/jcc.20546

  11. Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2

    Journal of Computational Chemistry

    Volume 38, Issue 20, July 30, 2017, Pages: 1799–1810, Borys Szefczyk, Dawid Grabarek, Elżbieta Walczak and Tadeusz Andruniów

    Version of Record online : 17 MAY 2017, DOI: 10.1002/jcc.24821

  12. Spectroscopy of the Simplest Criegee Intermediate CH2OO: Simulation of the First Bands in Its Electronic and Photoelectron Spectra

    Chemistry - A European Journal

    Volume 18, Issue 39, September 24, 2012, Pages: 12411–12423, Dr. Edmond P. F. Lee, Dr. Daniel K. W. Mok, Prof. Dudley E. Shallcross, Prof. Carl J. Percival, Dr. David L. Osborn, Prof. Craig A. Taatjes and Prof. John M. Dyke

    Version of Record online : 21 AUG 2012, DOI: 10.1002/chem.201200848

  13. Proton-coupled electron transfer of the phenoxyl/phenol couple: Effect of Hartree-Fock exchange on transition structures

    Journal of Computational Chemistry

    Volume 32, Issue 14, 15 November 2011, Pages: 3081–3091, Taichi Inagaki, Takeshi Yamamoto and Shigeki Kato

    Version of Record online : 4 AUG 2011, DOI: 10.1002/jcc.21892

  14. The role of macrocyclic ligands in the peroxo/superoxo nature of Ni–O2 biomimetic complexes

    Journal of Computational Chemistry

    Volume 33, Issue 16, 15 June 2012, Pages: 1407–1415, Jhon Zapata-Rivera, Rosa Caballol and Carmen J. Calzado

    Version of Record online : 12 APR 2012, DOI: 10.1002/jcc.22965

  15. The CASSCF method: A perspective and commentary

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3267–3272, Jeppe Olsen

    Version of Record online : 3 MAY 2011, DOI: 10.1002/qua.23107

  16. Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 4, July/August 2012, Pages: 585–603, Daniel Roca-Sanjuán, Francesco Aquilante and Roland Lindh

    Version of Record online : 21 NOV 2011, DOI: 10.1002/wcms.97

  17. 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

  18. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations

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

    K. P. Lawley, Pages: 399–445, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142943.ch7

  19. CASSCF, MP2, and CASMP2 studies on addition reaction of singlet molecular oxygen to ethylene molecule

    International Journal of Quantum Chemistry

    Volume 65, Issue 5, 1997, Pages: 787–801, Yasunori Yoshioka, Tsunaki Tsunesada, Kizashi Yamaguchi and Isao Saito

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:5<787::AID-QUA44>3.0.CO;2-V

  20. Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations

    International Journal of Quantum Chemistry

    Volume 109, Issue 10, 2009, Pages: 2178–2190, Takeshi Yanai, Yuki Kurashige, Debashree Ghosh and Garnet Kin-Lic Chan

    Version of Record online : 23 MAR 2009, DOI: 10.1002/qua.22099