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There are 15380 results for: content related to: The molecular structure of AgBr 2 and AgBr 2 + . A benchmark CASSCF, CASPT2, and averaged coupled pair functional study

  1. 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

  2. A CAS study on S-loss and O-loss dissociation mechanisms of the SO2+ ion in the C, D, and E states

    Journal of Computational Chemistry

    Volume 32, Issue 1, 15 January 2011, Pages: 142–151, Qingyong Meng and Ming-Bao Huang

    Version of Record online : 17 NOV 2010, DOI: 10.1002/jcc.21611

  3. 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

  4. 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

  5. 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

  6. 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

  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

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

  8. Theoretical computation of low-lying electronic states of HCNS: A CASPT2 study

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1416–1421, Chui-Peng Kong, Zeng-Xia Zhao and Hong-Xing Zhang

    Version of Record online : 18 OCT 2012, DOI: 10.1002/qua.24334

  9. A Theoretical Study on the Electronic States and O-Loss Photodissociation of the NO2+ Ion

    ChemPhysChem

    Volume 10, Issue 3, February 23, 2009, Pages: 582–589, Hai-Bo Chang and Ming-Bao Huang

    Version of Record online : 20 JAN 2009, DOI: 10.1002/cphc.200800626

  10. Theoretical study on HBO+ and HOB+ cations using multiconfiguration second-order perturbation theory

    Journal of Computational Chemistry

    Volume 31, Issue 7, May 2010, Pages: 1397–1401, Wen-Zuo Li, Jian-Bo Cheng, Qing-Zhong Li, Bao-An Gong and Jia-Zhong Sun

    Version of Record online : 21 OCT 2009, DOI: 10.1002/jcc.21424

  11. Theoretical prediction on HAlS+ and HSAl+ cations using multiconfiguration second-order perturbation theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 12, 15 June 2012, Pages: 2499–2503, Wen-Zuo Li, Yu-Wei Pei, F.-F. Geng, Jian-Bo Cheng, Qing-Zhong Li and Bao-An Gong

    Version of Record online : 27 OCT 2011, DOI: 10.1002/qua.23242

  12. Valence ionization potentials of anionic phosphate esters: An ab initio quantum mechanical study

    International Journal of Quantum Chemistry

    Volume 65, Issue 6, 1997, Pages: 1095–1106, Sharon M. Fetzer, Pierre R. Lebreton, Marie-Madelaine Rohmer and Alain Veillard

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:6<1095::AID-QUA8>3.0.CO;2-Q

  13. You have free access to this content
    Theoretical analysis of low-lying charge transfer states in [Ru(X) (Me)(CO)2(Me-DAB)] (X[DOUBLE BOND]Cl, I; DAB[DOUBLE BOND]1,4-diaza-1,3-butadiene) complexes by TDDFT and CASSCF/CASPT2 methods

    International Journal of Quantum Chemistry

    Volume 106, Issue 12, 2006, Pages: 2458–2469, N. Ben Amor, S. Záliš and C. Daniel

    Version of Record online : 31 MAY 2006, DOI: 10.1002/qua.21041

  14. A CASSCF/CASPT2 study on the low-lying electronic states of the CH3SS and its cation

    International Journal of Quantum Chemistry

    Volume 112, Issue 6, 15 March 2012, Pages: 1537–1546, Ming-Xing Song, Zeng-Xia Zhao, Wei Zhang, Fu-Quan Bai, Hong-Xing Zhang and Chia-Chung Sun

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23102

  15. 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

  16. Theoretical prediction on HBeN and HNBe anions using multiconfiguration second-order perturbation theory

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1857–1862, Wen-Zuo Li, Jian-Bo Cheng, Qing- Zhong Li, Bao-An Gong and Jia-Zhong Sun

    Version of Record online : 13 OCT 2009, DOI: 10.1002/qua.22340

  17. Assignment on the X, A, B, C, and D states of the C6H5Br+ cation based on high-level calculations

    International Journal of Quantum Chemistry

    Volume 110, Issue 14, 15 November 2010, Pages: 2683–2688, Wen-Zuo Li, Jian-Bo Cheng, Qing-Zhong Li, Bao-An Gong and Jia-Zhong Sun

    Version of Record online : 19 NOV 2009, DOI: 10.1002/qua.22391

  18. Energetics of Cytosine Singlet Excited-State Decay Paths—A Difficult Case for CASSCF and CASPT2

    Photochemistry and Photobiology

    Volume 83, Issue 3, May/June 2007, Pages: 603–610, Lluís Blancafort

    Version of Record online : 9 MAY 2007, DOI: 10.1562/2006-05-29-RA-903

  19. On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds

    Chemistry - A European Journal

    Volume 17, Issue 30, July 18, 2011, Pages: 8424–8433, Bess Vlaisavljevich, Pere Miró, Christopher J. Cramer, Laura Gagliardi, Ivan Infante and Stephen T. Liddle

    Version of Record online : 28 JUN 2011, DOI: 10.1002/chem.201100774

  20. You have free access to this content
    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808