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There are 1423872 results for: content related to: A perspective on the CASPT2 method

  1. Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

    ChemPhysChem

    Volume 15, Issue 15, October 20, 2014, Pages: 3205–3217, Csaba Daday, Dr. Carolin König, Prof. Dr. Johannes Neugebauer and Prof. Dr. Claudia Filippi

    Version of Record online : 6 OCT 2014, DOI: 10.1002/cphc.201402459

    Corrected by:

    Corrigendum: Corrigendum: Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

    Vol. 15, Issue 18, 3892, Version of Record online: 2 DEC 2014

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    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

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

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 6, Issue 3, May/June 2016, Pages: 266–291, Sudip Chattopadhyay, Rajat K Chaudhuri, Uttam Sinha Mahapatra, Anirban Ghosh and Suvonil Sinha Ray

    Version of Record online : 5 FEB 2016, DOI: 10.1002/wcms.1248

  4. 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

  5. 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

  6. Assessing Metal–Metal Multiple Bonds in Cr[BOND]Cr, Mo[BOND]Mo, and W[BOND]W Compounds and a Hypothetical U[BOND]U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods

    Chemistry - A European Journal

    Volume 18, Issue 6, February 6, 2012, Pages: 1737–1749, Giovanni Li Manni, Allison L. Dzubak, Abbas Mulla, David W. Brogden, Prof. John F. Berry and Prof. Laura Gagliardi

    Version of Record online : 11 JAN 2012, DOI: 10.1002/chem.201103096

  7. 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

  8. 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

    Version of Record online : 7 JUN 2013, DOI: 10.1002/jcc.23342

  9. 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

  10. The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

    Journal of Computational Chemistry

    Volume 33, Issue 5, 15 February 2012, Pages: 537–549, Hua Dong, Bo-Zhen Chen, Ming-Bao Huang and Roland Lindh

    Version of Record online : 16 DEC 2011, DOI: 10.1002/jcc.22889

  11. Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra

    Journal of Computational Chemistry

    Volume 29, Issue 12, September 2008, Pages: 1982–1991, Inés Corral and Leticia González

    Version of Record online : 25 MAR 2008, DOI: 10.1002/jcc.20949

  12. Description of excited states in [Re(Imidazole)(CO)3(Phen)]+ including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach

    Journal of Computational Chemistry

    Volume 37, Issue 27, October 15, 2016, Pages: 2454–2466, Maria Fumanal and Chantal Daniel

    Version of Record online : 11 AUG 2016, DOI: 10.1002/jcc.24469

  13. 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

  14. 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

  15. Progress and Challenges in the Calculation of Electronic Excited States

    ChemPhysChem

    Volume 13, Issue 1, January 16, 2012, Pages: 28–51, Prof. Dr. Leticia González, Daniel Escudero and Prof. Dr. Luis Serrano-Andrés

    Version of Record online : 16 SEP 2011, DOI: 10.1002/cphc.201100200

  16. A new size extensive multireference perturbation theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 121–129, Feiwu Chen and Zhihui Fan

    Version of Record online : 7 NOV 2013, DOI: 10.1002/jcc.23471

  17. Progress in Electronic Structure Calculations on Spin-Crossover Complexes

    European Journal of Inorganic Chemistry

    Volume 2013, Issue 5-6, February 2013, Pages: 628–641, Hauke Paulsen, Volker Schünemann and Juliusz A. Wolny

    Version of Record online : 24 JAN 2013, DOI: 10.1002/ejic.201201289

  18. Electronic structure of the ground and low-lying electronic states of MoB and MoB+

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3362–3370, Antonio Carlos Borin and João Paulo Gobbo

    Version of Record online : 4 JAN 2011, DOI: 10.1002/qua.22963

  19. Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3307–3319, Konstantinos D. Vogiatzis, Prof. Wim Klopper, Dr. Andreas Mavrandonakis and Dr. Karin Fink

    Version of Record online : 7 NOV 2011, DOI: 10.1002/cphc.201100559

  20. 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