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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: datta d. J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188. J Chem Phys. 2020. PMID: 32321259
Quantum Chemical Modeling of Propellant Degradation.
Galvez Vallejo JL, Tow GM, Maginn EJ, Pham BQ, Datta D, Gordon MS. Galvez Vallejo JL, et al. Among authors: datta d. J Phys Chem A. 2023 Mar 2;127(8):1874-1882. doi: 10.1021/acs.jpca.2c08722. Epub 2023 Feb 15. J Phys Chem A. 2023. PMID: 36791340
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: datta d. 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
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.
Demel O, Datta D, Nooijen M. Demel O, et al. Among authors: datta d. J Chem Phys. 2013 Apr 7;138(13):134108. doi: 10.1063/1.4796523. J Chem Phys. 2013. PMID: 23574209
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)] are presented that include additional correlation effects into the global, internally contracted similarity transformation, …
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137 …
799 results