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There are 14577 results for: content related to: Hartree–Fock calculation for excited states

  1. Theoretical study of the vertical electron excitation of linear carbon clusters C3, C5, and C7

    International Journal of Quantum Chemistry

    Volume 85, Issue 4-5, 2001, Pages: 475–491, M. G. Giuffreda, M. S. Deleuze, J.-P. François and A. B. Trofimov

    Version of Record online : 26 SEP 2001, DOI: 10.1002/qua.1512

  2. Electronic structure and chemical bonding in the ground and low-lying electronic states of Ta2

    International Journal of Quantum Chemistry

    Volume 111, Issue 7-8, June - July 2011, Pages: 1306–1315, Antonio Carlos Borin and João Paulo Gobbo

    Version of Record online : 16 MAR 2010, DOI: 10.1002/qua.22565

  3. Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

    International Journal of Quantum Chemistry

    Volume 109, Issue 14, 15 November 2009, Pages: 3268–3304, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Version of Record online : 22 JUL 2009, DOI: 10.1002/qua.22367

  4. Complete set of solutions of the generalized Bloch equation

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 757–781, K. Kowalski and P. Piecuch

    Version of Record online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<757::AID-QUA25>3.0.CO;2-A

  5. Four-center integrals for Gaussian and exponential functions

    International Journal of Quantum Chemistry

    Volume 81, Issue 1, 2001, Pages: 16–28, J. Fernández Rico, J. J. Fernández, I. Ema, R. López and G. Ramírez

    Version of Record online : 15 NOV 2000, DOI: 10.1002/1097-461X(2001)81:1<16::AID-QUA5>3.0.CO;2-A

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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

  7. A note on atomic density

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 52–55, Guillermo Ramírez, Rafael López, Ignacio Ema and Jaime Fernández Rico

    Version of Record online : 12 MAR 2012, DOI: 10.1002/qua.24044

  8. Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1775–1786, Padeleimon Karafiloglou and Katerina Kyriakidou

    Version of Record online : 6 FEB 2013, DOI: 10.1002/qua.24399

  9. Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1556–1561, Félix Moncada, Lalita S. Uribe, Jonathan Romero and Andrés Reyes

    Version of Record online : 14 NOV 2012, DOI: 10.1002/qua.24360

  10. Theoretical calculations of transition probabilities and oscillator strengths for Ti III and Ti IV

    International Journal of Quantum Chemistry

    Volume 109, Issue 2, 2009, Pages: 145–159, Tian-Yi Zhang, Neng-Wu Zheng and Dong-Xia Ma

    Version of Record online : 25 AUG 2008, DOI: 10.1002/qua.21773

  11. Entropy/information indices of the “stockholder” atoms-in-molecules

    International Journal of Quantum Chemistry

    Volume 101, Issue 4, 2005, Pages: 349–362, Roman F. Nalewajski and Elżbieta Broniatowska

    Version of Record online : 2 DEC 2004, DOI: 10.1002/qua.20271

  12. On Randić indices of trees, unicyclic graphs, and bicyclic graphs

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 2760–2770, Zhibin Du and Bo Zhou

    Version of Record online : 18 MAY 2010, DOI: 10.1002/qua.22596

  13. Structure and dissociation energy of weakly bound Hmath image (n = 5−8) complexes

    International Journal of Quantum Chemistry

    Volume 107, Issue 4, 2007, Pages: 988–997, Hyun-Il Seo, Ju-Yong Sun, Chang-Ho Shin and Seung-Joon Kim

    Version of Record online : 17 OCT 2006, DOI: 10.1002/qua.21212

  14. Theoretical evidence of d-orbital aromaticity in anionic metal Xmath image (X = Sc, Y, La) clusters

    International Journal of Quantum Chemistry

    Volume 107, Issue 9, 2007, Pages: 1886–1896, Xian X. Chi and Yong Liu

    Version of Record online : 16 MAR 2007, DOI: 10.1002/qua.21326

  15. Direct iterative solution of the generalized Bloch equation. V. Application to N2

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 782–798, Holger Meissner and Josef Paldus

    Version of Record online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<782::AID-QUA26>3.0.CO;2-3

  16. Aromaticity of ionic structures: Investigation and application of NICS value and 4n + 2 rule

    International Journal of Quantum Chemistry

    Volume 110, Issue 6, May 2010, Pages: 1287–1294, Shuhong Xu, Chunlei Wang and Yiping Cui

    Version of Record online : 30 JUL 2009, DOI: 10.1002/qua.22222

  17. Composite-system models

    International Journal of Quantum Chemistry

    Volume 110, Issue 15, December 2010, Pages: 2784–2800, D. J. Klein and J. M. Oliva

    Version of Record online : 23 SEP 2010, DOI: 10.1002/qua.22830

  18. Some formal properties of ensemble density functionals

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1076–1085, Daniel P. Joubert

    Version of Record online : 9 MAY 2012, DOI: 10.1002/qua.24150

  19. Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO2, and various amines

    International Journal of Quantum Chemistry

    Volume 103, Issue 2, 2005, Pages: 198–214, Shyh-Jong Chen, Cheng Chen and Yaw-Shun Hong

    Version of Record online : 8 FEB 2005, DOI: 10.1002/qua.20502

  20. Potential energy surfaces in Coulomb explosion of polyatomic molecules: Benzene and cyclohexane trications and acetylene dication

    International Journal of Quantum Chemistry

    Volume 102, Issue 5, 2005, Pages: 506–519, A. M. Mebel, T. S. Zyubina, Y. A. Dyakov, A. D. Bandrauk and S. H. Lin

    Version of Record online : 7 JAN 2005, DOI: 10.1002/qua.20436