Publications

The following are publications made possible by iCER resources. MSU faculty that would like to highlight the output of their research that's benefited from iCER resources are invited to contact us.

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P. Piecuch, Gour, J. R., and Wloch, M., Left-Eigenstate Completely Renormalized Equation-of-motion Coupled-Cluster Methods: Review of Key Concepts, Extension to Excited States of Open-Shell Systems, and Comparison with Electron-Attached and ionized Approaches, International Journal of Quantum Chemistry, vol. 109, no. 14, pp. 3268-3304, 2009.
P. Piecuch, Fan, {P. - D. }, and Kowalski, K., Noniterative Corrections to Extended Coupled-Cluster Energies Employing the Generalized Method of Moments of Coupled-Cluster Equations, Molecular Physics, vol. 103, no. 15 & 16, pp. 2191-2213, 2005.
P. Piecuch and Wloch, M., Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian, The Journal of Chemical Physics, vol. 123, no. 22, pp. 224105–10, 2005.
P. Piecuch, Nangia, S., Truhlar, D. G., and McGuire}, M. J. {, Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-the-Motion Coupled-Cluster Method with Multi-Reference Quasi-Degenerate Perturbation Theory Near a Conical, Journal of Chemical Physics A, vol. 109, no. 51, pp. 11643-11646, 2005.
P. Piecuch, Gour, J. R., and Wloch, M., Extension of the Active-Space Equation-of- Motion Coupled-Cluster Methods to Radical Systems: The EA-EOMCCSDt and IPEOMCCSDt Approaches, International Journal of Quantum Chemistry, vol. 106, no. 14, pp. 2854-2874, 2006.
P. Piecuch, Wloch, M., Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Papenbrock, T., and Kowalski, K., Ab Initio Coupled-Cluster Calculations for Nuclei Using Methods of Quantum Chemistry, European Physics Journal A, vol. 25, no. 1, pp. 485-488, 2006.
P. Piecuch and McGuire}, M. J. {, Balancing Dynamic and Non-Dynamic Correlation for Diradical and Aromatic Transition States: A Renormalized Coupled-Cluster Study of the Cope Rearrangement of 1,5-Hexadiene, Journal of the American Chemical Society, vol. 127, no. 8, pp. 2608-2614, 2005.
P. Piecuch, Dean, D. J., Jhorth-Jensen, M., Kowalski, K., Papenbrock, T., and Wloch, M., Coupled Cluster Approaches to Nuclei, Ground States and Excited States, Key Topics in Nuclear Structure, Proceedings of the 8th International Spring Seminar on Nuclear Physics. Paestum, Italy, 2005.
P. Piecuch, Pimienta, I. S. O., Fan, P. - D., and Kowalski, K., New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking, in Electron Correlation Methodology, vol. 958, Washington, DC: American Chemical Sociegy, 2007.
P. Piecuch, Dean, D. J., Gour, J. R., Hagen, G., Hjorth-Jensen}, M. {, Kowalski, K., Papenbrock, T., and Wloch, M., Nuclear Structure Calculations with Coupled-Cluster Methods from Quantum Chemistry, Nuclear Physics A, vol. 752, pp. 299-308, 2005.
P. Piecuch, Wloch, M., Gour, J. R., Dean, D. J., Hjorth-Jensen}, M. {, and Papenbrock, T., Bridging Quantum Chemistry and Nuclear Structure Theory: Coupled-Cluster Calculations for Closed- and Open-Shell Nuclei, American Institute of Physics, vol. 777. American Institute of Physics, Melville, NY, pp. 28-45, 2005.
P. Piecuch, Olson, R. M., Varganov, S., Gordon, M. S., Chretien, S., Metiu, H., Kowalski, K., Kucharski, S. A., and Musial, M., Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters, Journal of the American Chemical Society, vol. 127, no. 3, pp. 1049-1052, 2005.
P. Piecuch, Kowalski, K., Hirata, S., Wloch, M., and Windus, T. L., Active-Space Coupled-Cluster Study of Electronic States of Be 3, The Journal of Chemical Physics, vol. 123, no. 7, p. 6 pages, 2005.
P. Piecuch, Gour, J. R., Hjorth-Jensen}, M. {, Wloch, M., and Dean, D. J., Coupled-Cluster Calculations for Valence Systems around 16 O, Physical Review C, vol. 74, no. 2, p. 18 pages, 2006.
P. Piecuch, Lodriguito, M. D., Kowalski, K., and Wloch, M., Non-Iterative Coupled- Cluster Methods Employing Multi-Reference Perturbation Theory Wave Functions, Journal of Molecular Structure: THEOCHEM, vol. 771, no. 1-3, pp. 89-104, 2006.
P. Piecuch, Gour, J. R., and Wloch, M., Active-Space Equation-of=Motion Coupled-Cluster Methods for Excited States of Radicals and Other Open-Shell Systems: EA-EOMCCSDt and IP-EOMCCSDt, Journal of Chemical Physics, vol. 123, no. 13, p. 14 pages, 2005.
P. Piecuch, Hirata, S., Kowalski, K., Fan, P. - D., and Windus, T. L., Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods, International Journal of Quantum Chemistry, vol. 106, no. 1, pp. 79–97, 2006.
P. Piecuch, Kowalski, K., Pimienta, I. S. O., Fan, P. - D., Lodriguito, M. D., McGuire}, M. J. {, Kucharski, S. A., Kuś, T., and Musial, M., Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states, Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 112, pp. 349–393, 2004.
P. Piecuch and Kinal, A., Is the Mechanism of the [2+2] Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical? A Completely Renormalized Coupled Cluster Study, The Journal of Physical Chemistry, vol. 110, no. 2, pp. 367-378, 2006.
P. Piecuch, Coussan, S., Ferro, Y., Trivella, A., Roubin, P., Wieczorek, R., Manca, C., Kowalski, K., Wloch, M., Kucharski, S., and Musial, M., Experimental and Theoretical UV Characterizations of Acetyloacetone and its Isomers, The Journal of Physical Chemistry A, vol. 110, no. 11, pp. 3920-3926, 2006.
P. Piecuch, Wloch, M., Gour, J. R., and Kowalski, K., Extension of Renormalized Coupled-Cluster Methods Including Triple Excitations to Electronic States of Open-Shell Molecules, The Journal of Chemical Physics, vol. 122, no. 21, 2005.
P. Piecuch, Chaudhuri, R. K., Freed, K. F., Hose, G., Kowalski, K., Wloch, M., Chattopadhyay, S., Mukherjee, D., Rolik, R., Szabados, A., Toth, G., and Surjan, P. R., Comparison of Low-Order Multireference Many-Body Perturbation Theories, Journal of Chemical Physics, vol. 122, no. 13, p. 9 pages, 2005.
P. Piecuch and Sherrill, C. D., A Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks, Journal of Chemical Physics, vol. 122, no. 12, 2005.
P. Piecuch, Wloch, M., Lodriguito, M., and Gour, J. R., Non-iterative Coupled-Cluster Methods for Excited Electronic States, in Progress in Theoretical Chemistry and Physics, vol. 15, 2006, pp. 45-106.
P. Piecuch, Zhao, Y., and Truhlar, D. G., Thermochemical Kinetics for Multi-reference Systems: Addition Reactions of Ozone, Journal of Physical Chemistry A, vol. 113, no. 19, pp. 5786-5799, 2009.

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