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There are 11250 results for: content related to: Columbus—a program system for advanced multireference theory calculations

  1. 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

  2. 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

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560340819

  3. On multireference superdirect configuration interaction in third order

    International Journal of Quantum Chemistry

    Volume 50, Issue 4, 5 May 1994, Pages: 243–271, Włodzisław Duch and Jarosław Meller

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560500403

  4. 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

  5. Nonadiabatic dynamics with trajectory surface hopping method

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 4, July/August 2011, Pages: 620–633, Mario Barbatti

    Version of Record online : 6 MAY 2011, DOI: 10.1002/wcms.64

  6. A Critical Assessment of Coupled Cluster Method in Quantum Chemistry

    Advances in Chemical Physics, Volume 110

    Josef Paldus, Xiangzhu Li, Pages: 1–175, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141694.ch1

  7. The parallel implementation of configuration-selecting multireference configuration interaction method

    Journal of Computational Chemistry

    Volume 20, Issue 14, 15 November 1999, Pages: 1559–1570, P. Stampfuss, W. Wenzel and H. Keiter

    Version of Record online : 8 OCT 1999, DOI: 10.1002/(SICI)1096-987X(19991115)20:14<1559::AID-JCC9>3.0.CO;2-B

  8. 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

  9. You have free access to this content
    Theoretical studies on excited states of biorelated systems from gas phase to aqueous solution

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 680–688, Junfeng Li, Xugeng Guo, Yuan Zhao and Zexing Cao

    Version of Record online : 13 FEB 2015, DOI: 10.1002/qua.24879

  10. 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

  11. Active space and basis set effects in CASPT2 models of the 1,3-butadiene-ethene cycloaddition and the 1,3-butadiene dimerization

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 989–1001, David L. A. Scarborough, Rika Kobayashi, Christopher D. Thompson and Ekaterina I. Izgorodina

    Version of Record online : 30 APR 2015, DOI: 10.1002/qua.24933

  12. Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 1, January/February 2014, Pages: 26–33, Mario Barbatti, Matthias Ruckenbauer, Felix Plasser, Jiri Pittner, Giovanni Granucci, Maurizio Persico and Hans Lischka

    Version of Record online : 13 JUN 2013, DOI: 10.1002/wcms.1158

  13. Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex

    ChemPhysChem

    Volume 15, Issue 1, January 13, 2014, Pages: 165–176, Zhong-hua Cui, Prof. Hans Lischka, Dr. Thomas Mueller, Dr. Felix Plasser and Prof. Miklos Kertesz

    Version of Record online : 20 NOV 2013, DOI: 10.1002/cphc.201300784

  14. Is the stereomutation of methane possible?

    Journal of Computational Chemistry

    Volume 16, Issue 2, February 1995, Pages: 207–225, Melanie J. M. Pepper, Isaiah Shavitt, Paul Von Ragué Schleyer, Mikhail N. Glukhovtsev, Rudolf Janoschek and Martin Quack

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540160208

  15. Molecular beam epitaxy of cubic III-nitrides on GaAs substrates

    physica status solidi (c)

    Volume 0, Issue 6, September 2003, Pages: 1607–1626, D. J. As, D. Schikora and K. Lischka

    Version of Record online : 5 AUG 2003, DOI: 10.1002/pssc.200303133

  16. The externally contracted CI method applied to N2

    International Journal of Quantum Chemistry

    Volume 23, Issue 6, June 1983, Pages: 1869–1889, Per E. M. Siegbahn

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560230602

  17. Application of quadratic CI with singles, doubles, and triples (QCISDT): An attractive alternative to CCSDT

    International Journal of Quantum Chemistry

    Volume 57, Issue 2, 15 January 1996, Pages: 157–172, Zhi He, Elfi Kraka and Dieter Cremer

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)57:2<157::AID-QUA2>3.0.CO;2-X

  18. Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 670–688, Avijit Sen, Sangita Sen, Pradipta Kumar Samanta and Debashis Mukherjee

    Version of Record online : 16 FEB 2015, DOI: 10.1002/jcc.23851

  19. 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

  20. New implementations of MRCI in semiempirical frameworks

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1752–1758, Yibo Lei, Bingbing Suo, Yusheng Dou, Yubin Wang and Zhenyi Wen

    Version of Record online : 19 JAN 2010, DOI: 10.1002/jcc.21464