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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.
Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, Poole D, Piecuch P, Pham BQ, Mironov V, Mato J, Leonard S, Leang SS, Ivanic J, Hayes J, Harville T, Gururangan K, Guidez E, Gerasimov IS, Friedl C, Ferreras KN, Elliott G, Datta D, Cruz DDA, Carrington L, Bertoni C, Barca GMJ, Alkan M, Gordon MS. Zahariev F, et al. Among authors: piecuch p. J Chem Theory Comput. 2023 Oct 24;19(20):7031-7055. doi: 10.1021/acs.jctc.3c00379. Epub 2023 Oct 4. J Chem Theory Comput. 2023. PMID: 37793073
Recent developments in the general atomic and molecular electronic structure system.
Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, Li H, Li W, Lutz JJ, Magoulas I, Mato J, Mironov V, Nakata H, Pham BQ, Piecuch P, Poole D, Pruitt SR, Rendell AP, Roskop LB, Ruedenberg K, Sattasathuchana T, Schmidt MW, Shen J, Slipchenko L, Sosonkina M, Sundriyal V, Tiwari A, Galvez Vallejo JL, Westheimer B, Włoch M, Xu P, Zahariev F, Gordon MS. Barca GMJ, et al. Among authors: piecuch p. J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188. J Chem Phys. 2020. PMID: 32321259
Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet-Triplet Gaps in Biradical Systems.
Shen J, Piecuch P. Shen J, et al. Among authors: piecuch p. J Chem Theory Comput. 2012 Dec 11;8(12):4968-88. doi: 10.1021/ct300762m. Epub 2012 Nov 7. J Chem Theory Comput. 2012. PMID: 26593190
We have recently developed a flexible form of the method of moments of coupled-cluster (CC) equations and the CC(P;Q) hierarchy, which enable one to correct the CC and equation-of-motion CC energies obtained with unconventional truncations in the cluster and excitation ope …
We have recently developed a flexible form of the method of moments of coupled-cluster (CC) equations and the CC(P;Q) hierarchy, whic …
Breaking bonds with the left eigenstate completely renormalized coupled-cluster method.
Ge Y, Gordon MS, Piecuch P. Ge Y, et al. Among authors: piecuch p. J Chem Phys. 2007 Nov 7;127(17):174106. doi: 10.1063/1.2778419. J Chem Phys. 2007. PMID: 17994806
The recently developed [P. Piecuch and M. Wloch, J. Chem. Phys. 123, 224105 (2005)] size-extensive left eigenstate completely renormalized (CR) coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) approach, termed CR-CC(2,3) and abbreviated in …
The recently developed [P. Piecuch and M. Wloch, J. Chem. Phys. 123, 224105 (2005)] size-extensive left eigenstate completely …
High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons.
Deustua JE, Shen J, Piecuch P. Deustua JE, et al. Among authors: piecuch p. J Chem Phys. 2021 Mar 28;154(12):124103. doi: 10.1063/5.0045468. J Chem Phys. 2021. PMID: 33810702
This article extends our initial study [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)], which focused on recovering the energies obtained with the CC method with singles, doubles, and triples (CCSDT) using the information extracted from …
This article extends our initial study [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)], which fo …
84 results