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There are 43018 results for: content related to: MOLCAS 7: The Next Generation

  1. Organic spectroscopy under Björn O. Roos

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3284–3290, Luis Serrano-Andrés

    Article first published online : 25 APR 2011, DOI: 10.1002/qua.23116

  2. 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

    Article first published online : 21 NOV 2011, DOI: 10.1002/wcms.97

  3. Theoretical electronic spectra of 2-aminopurine in vapor and in water

    International Journal of Quantum Chemistry

    Volume 106, Issue 13, 2006, Pages: 2564–2577, Antonio Carlos Borin, Luis Serrano-Andrés, Valdemir Ludwig, Kaline Coutinho and Sylvio Canuto

    Article first published online : 28 MAR 2006, DOI: 10.1002/qua.20967

  4. Transition metals compounds: Outstanding challenges for multiconfigurational methods

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3291–3301, K. Pierloot

    Article first published online : 22 MAR 2011, DOI: 10.1002/qua.23029

  5. 2MOLCAS as a development platform for quantum chemistry software

    International Journal of Quantum Chemistry

    Volume 100, Issue 4, 2004, Pages: 626–635, Valera Veryazov, Per-Olof Widmark, Luis Serrano-Andrés, Roland Lindh and Björn O. Roos

    Article first published online : 1 JUL 2004, DOI: 10.1002/qua.20166

  6. On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3385–3393, Coen De Graaf and Carmen Sousa

    Article first published online : 22 FEB 2011, DOI: 10.1002/qua.22991

  7. A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces

    Journal of Computational Chemistry

    Volume 20, Issue 13, October 1999, Pages: 1422–1431, Marta Forés and Ludwik Adamowicz

    Article first published online : 31 AUG 1999, DOI: 10.1002/(SICI)1096-987X(199910)20:13<1422::AID-JCC9>3.0.CO;2-B

  8. State-specific multireference perturbation theory: development and present status

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Sudip Chattopadhyay, Rajat K Chaudhuri, Uttam Sinha Mahapatra, Anirban Ghosh and Suvonil Sinha Ray

    Article first published online : 5 FEB 2016, DOI: 10.1002/wcms.1248

  9. Comparison of the deactivation mechanism of 5-fluorouracil with that of its parent system, uracil: The need of the use of the MS-CASPT2 method

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3405–3415, Yannick Mercier and Mar Reguero

    Article first published online : 8 MAR 2011, DOI: 10.1002/qua.23027

  10. Theoretical studies on the spectroscopy of the 7-azaindole monomer and dimer

    International Journal of Quantum Chemistry

    Volume 84, Issue 2, 2001, Pages: 181–191, Luis Serrano-Andrés, Manuela Merchán, Antonio Carlos Borin and Jonna Stålring

    Article first published online : 21 JUN 2001, DOI: 10.1002/qua.1320

  11. On the nature of the π [RIGHTWARDS ARROW] π* ionic excited states: The V state of ethene as a prototype

    Journal of Computational Chemistry

    Volume 30, Issue 8, June 2009, Pages: 1319–1333, Celestino Angeli

    Article first published online : 13 NOV 2008, DOI: 10.1002/jcc.21155

  12. Intruder states in multireference perturbation theory: The ground state of manganese dimer

    Journal of Computational Chemistry

    Volume 30, Issue 3, February 2009, Pages: 468–478, Cristopher Camacho, Henryk A. Witek and Shigeyoshi Yamamoto

    Article first published online : 5 AUG 2008, DOI: 10.1002/jcc.21074

  13. Solvatochromic shift of the π [RIGHTWARDS ARROW] π* transition in all-trans, cis-13, cis-11, cis-9, and cis-7 retinal isomers induced by water and methanol

    International Journal of Quantum Chemistry

    Volume 110, Issue 11, September 2010, Pages: 2076–2087, Alejandro López-Castillo and Antonio Carlos Borin

    Article first published online : 21 APR 2010, DOI: 10.1002/qua.22622

  14. MOLCAS—a software for multiconfigurational quantum chemistry calculations

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 2, March/April 2013, Pages: 143–149, Francesco Aquilante, Thomas Bondo Pedersen, Valera Veryazov and Roland Lindh

    Article first published online : 13 SEP 2012, DOI: 10.1002/wcms.1117

  15. How to select active space for multiconfigurational quantum chemistry?

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3329–3338, Valera Veryazov, Per Åke Malmqvist and Björn O. Roos

    Article first published online : 25 APR 2011, DOI: 10.1002/qua.23068

  16. Parallelization of a multiconfigurational perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 22, 15 August 2013, Pages: 1937–1948, Steven Vancoillie, Mickaël G. Delcey, Roland Lindh, Victor Vysotskiy, Per-Åke Malmqvist and Valera Veryazov

    Article first published online : 7 JUN 2013, DOI: 10.1002/jcc.23342

  17. A perspective on the CASPT2 method

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3273–3279, Peter Pulay

    Article first published online : 18 APR 2011, DOI: 10.1002/qua.23052

  18. The role of πσ* states in the photochemistry of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3394–3404, Daniel Kinzel, Jesús González-Vázquez and Leticia González

    Article first published online : 29 MAR 2011, DOI: 10.1002/qua.23026

  19. Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: A spin-crossover perspective

    Journal of Computational Chemistry

    Volume 30, Issue 14, 15 November 2009, Pages: 2327–2333, Mikaël Kepenekian, Vincent Robert, Boris Le Guennic and Coen De Graaf

    Article first published online : 6 APR 2009, DOI: 10.1002/jcc.21236

  20. 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