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There are 15893 results for: content related to: Orbital invariance issue in multireference 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. State-specific multireference coupled-cluster theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 2, March/April 2013, Pages: 176–197, Andreas Köhn, Matthias Hanauer, Leonie Anna Mück, Thomas-Christian Jagau and Jürgen Gauss

    Version of Record online : 16 OCT 2012, DOI: 10.1002/wcms.1120

  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. An efficient algorithm for complete active space valence bond self-consistent field calculation

    Journal of Computational Chemistry

    Volume 34, Issue 1, 5 January 2013, Pages: 38–48, Jinshuai Song, Zhenhua Chen, Sason Shaik and Wei Wu

    Version of Record online : 7 SEP 2012, DOI: 10.1002/jcc.23103

  5. Spin structure of the first order reduced density matrix and spin-polarized states

    International Journal of Quantum Chemistry

    Volume 108, Issue 14, 2008, Pages: 2657–2665, I. V. Abarenkov and S. N. Zagoulaev

    Version of Record online : 11 JUL 2008, DOI: 10.1002/qua.21694

  6. 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

  7. Fast and reliable reconstruction of phylogenetic trees with indistinguishable edges

    Random Structures & Algorithms

    Volume 40, Issue 3, May 2012, Pages: 350–384, Ilan Gronau, Shlomo Moran and Sagi Snir

    Version of Record online : 31 MAY 2011, DOI: 10.1002/rsa.20372

  8. From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 5, September/October 2013, Pages: 482–503, Dieter Cremer

    Version of Record online : 9 JAN 2013, DOI: 10.1002/wcms.1131

  9. Study of energetics of end-on and side-on peroxide coordination in ligated Cu2O2 models with State-Specific Equation of Motion Coupled Cluster Method

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2097–2107, Liguo Kong and Marcel Nooijen

    Version of Record online : 29 MAY 2008, DOI: 10.1002/qua.21719

  10. 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

  11. Excitation spectrum of Hubbard model with infinite electron repulsion on strip-type triangular lattices

    International Journal of Quantum Chemistry

    Volume 81, Issue 4, 2001, Pages: 253–259, V. O. Cheranovskii, E. V. Ezerskaya and M. V. Krikunov

    Version of Record online : 2 JAN 2001, DOI: 10.1002/1097-461X(2001)81:4<253::AID-QUA2>3.0.CO;2-H

  12. Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs

    Magnetic Resonance in Chemistry

    Volume 46, Issue S1, 2008, Pages: S45–S55, Jochen Autschbach and Shaohui Zheng

    Version of Record online : 14 OCT 2008, DOI: 10.1002/mrc.2289

  13. Comparison of second-order orbital-dependent DFT correlation functionals

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2076–2087, Ireneusz Grabowski

    Version of Record online : 27 MAY 2008, DOI: 10.1002/qua.21721

  14. On the importance of orbital localization in QC-DMRG calculations

    International Journal of Quantum Chemistry

    Volume 112, Issue 6, 15 March 2012, Pages: 1606–1619, Alexander O. Mitrushchenkov, Guido Fano, Roberto Linguerri and Paolo Palmieri

    Version of Record online : 29 DEC 2011, DOI: 10.1002/qua.23173

  15. Can an independent-electron model be exact for an N-electron system?

    International Journal of Quantum Chemistry

    Volume 85, Issue 4-5, 2001, Pages: 405–410, R. K. Nesbet

    Version of Record online : 2 OCT 2001, DOI: 10.1002/qua.1541

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    Spin in density-functional theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 23, 5 December 2012, Pages: 3661–3684, Christoph R. Jacob and Markus Reiher

    Version of Record online : 22 AUG 2012, DOI: 10.1002/qua.24309

  17. Magnetic neutron scattering anti-Bragg solution

    International Journal of Quantum Chemistry

    Volume 111, Issue 11, September 2011, Pages: 2579–2591, Serge N. Zagoulaev

    Version of Record online : 31 AUG 2010, DOI: 10.1002/qua.22706

  18. Coupled-cluster theory and its equation-of-motion extensions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 1, January/February 2012, Pages: 126–138, Rodney J. Bartlett

    Version of Record online : 25 JUL 2011, DOI: 10.1002/wcms.76

  19. Reduced Scaling Electron Correlation Methods

    Standard Article

    Encyclopedia of Computational Chemistry

    Emily A. Carter and Derek Walter

    Published Online : 15 APR 2004, DOI: 10.1002/0470845015.cu0024

  20. Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals

    International Journal of Quantum Chemistry

    Volume 106, Issue 9, 2006, Pages: 2026–2034, Julien Toulouse, Paola Gori-Giorgi and Andreas Savin

    Version of Record online : 28 SEP 2005, DOI: 10.1002/qua.20813