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Collect. Czech. Chem. Commun. 2003, 68, 2309-2321
https://doi.org/10.1135/cccc20032309

Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction

Oscar Rey Puiggrosa, Jiří Pittnera,*, Petr Čárskya,*, Philipp Stampfussb and Wolfgang Wenzelb

a J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 182 23 Prague 8, Czech Republic
b Research Centre Karlsruhe, Institute for Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany

Crossref Cited-by Linking

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  • Janesko Benjamin G.: Strong correlation in surface chemistry. Molecular Simulation 2017, 43, 394. <https://doi.org/10.1080/08927022.2016.1261136>
  • Ghosh Anirban, Chaudhuri Rajat K., Chattopadhyay Sudip: Relativistic state-specific multireference coupled cluster theory description for bond-breaking energy surfaces. The Journal of Chemical Physics 2016, 145. <https://doi.org/10.1063/1.4962911>
  • Kraka Elfi, Cremer Dieter: Enediynes, enyne‐allenes, their reactions, and beyond. WIREs Comput Mol Sci 2014, 4, 285. <https://doi.org/10.1002/wcms.1174>
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  • Bhaskaran-Nair Kiran, Demel Ondřej, Šmydke Jan, Pittner Jiří: Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation. The Journal of Chemical Physics 2011, 134. <https://doi.org/10.1063/1.3573373>
  • Bhaskaran-Nair Kiran, Demel Ondřej, Pittner Jiří: Multireference Mukherjee’s coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications. The Journal of Chemical Physics 2010, 132. <https://doi.org/10.1063/1.3376053>
  • Mahapatra Uttam Sinha, Chattopadhyay Sudip: Potential energy surface studies via a single root multireference coupled cluster theory. The Journal of Chemical Physics 2010, 133. <https://doi.org/10.1063/1.3467899>
  • Demel Ondřej, Bhaskaran-Nair Kiran, Pittner Jiří: Uncoupled multireference state-specific Mukherjee’s coupled cluster method with triexcitations. The Journal of Chemical Physics 2010, 133. <https://doi.org/10.1063/1.3495679>
  • Pittner Jiří, Piecuch† Piotr: Method of moments for the continuous transition between the Brillouin–Wigner-type and Rayleigh–Schrödinger-type multireference coupled cluster theories. Molecular Physics 2009, 107, 1209. <https://doi.org/10.1080/00268970902824235>
  • Demel Ondřej, Shamasundar K. R., Kong Liguo, Nooijen Marcel: Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals. J. Phys. Chem. A 2008, 112, 11895. <https://doi.org/10.1021/jp800577q>
  • Demel Ondřej, Pittner Jiří: Multireference Brillouin–Wigner coupled cluster method with singles, doubles, and triples: Efficient implementation and comparison with approximate approaches. The Journal of Chemical Physics 2008, 128. <https://doi.org/10.1063/1.2832865>
  • Wang Evan B., Parish Carol A., Lischka Hans: An extended multireference study of the electronic states of para-benzyne. The Journal of Chemical Physics 2008, 129. <https://doi.org/10.1063/1.2955744>
  • Bhaskaran-Nair Kiran, Demel Ondřej, Pittner Jiří: Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations. The Journal of Chemical Physics 2008, 129. <https://doi.org/10.1063/1.3006401>
  • Papp P., Neogrady P., Mach P., Pittner J., Huba[cbreve] I., Wilson S.: Many-body Brillouin–Wigner second-order perturbation theory: an application to the autoaromatisation of hex-3-ene-1,5-diyne (the Bergman reaction). Molec Phys 2008, 106, 57. <https://doi.org/10.1080/00268970701832355>
  • Pittner Jiří, Šmydke Jan: Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method. The Journal of Chemical Physics 2007, 127. <https://doi.org/10.1063/1.2770705>
  • Brabec Jiří, Pittner Jiří: The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening of Methylenecyclopropane:  A Multireference Brillouin−Wigner Coupled Cluster Study. J. Phys. Chem. A 2006, 110, 11765. <https://doi.org/10.1021/jp057546y>
  • Demel Ondřej, Pittner Jiří: Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples. The Journal of Chemical Physics 2006, 124. <https://doi.org/10.1063/1.2192508>
  • Pittner Jiří, Demel Ondřej: Towards the multireference Brillouin–Wigner coupled-clusters method with iterative connected triples: MR BWCCSDT-α approximation. The Journal of Chemical Physics 2005, 122. <https://doi.org/10.1063/1.1885446>