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An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications
Názov An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications Spoluautori Demel Ondřej Kedžuch Stanislav 1979 SAVANOCH - Ústav anorganickej chémie SAV Švaňa Matej Ten-no Seiichiro Pittner Jiří Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Zdroj.dok. Physical Chemistry Chemical Physics. Vol. 14 (2012), p. 4753-4762 Jazyk dok. eng - angličtina Krajina GB - Veľká Británia Druh dok. rozpis článkov z periodík (rbx) Ohlasy BOOTH, George H. - CLELAND, Deidre - ALAVI, Ali - TEW, David P. An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 137, no. 16, pp. LIU, Wenlan - HANAUER, Matthias - KOEHN, Andreas. Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12*). In CHEMICAL PHYSICS LETTERS. ISSN 0009-2614, 2013, vol. 565, no., pp. 122. HAUNSCHILD, Robin - CHENG, Lan - MUKHERJEE, Debashis - KLOPPER, Wim. Communication: Extension of a universal explicit electron correlation correction to general complete active spaces. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 138, no. 21, pp. NEUGEBAUER, Johannes - HANRATH, Michael - MITRIC, Roland. Theoretical Chemistry. In NACHRICHTEN AUS DER CHEMIE. ISSN 1439-9598, 2013, vol. 61, no. 3, pp. 320. KOEHN, Andreas - HANAUER, Matthias - MUECK, Leonie Anna - JAGAU, Thomas-Christian - GAUSS, Juergen. State-specific multireference coupled-cluster theory. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2013, vol. 3, no. 2, pp. 176. BHASKARAN-NAIR, Kiran - MA, Wenjing - KRISHNAMOORTHY, Sriram - VILLA, Oreste - VAN DAM, Hubertus J. J. - APRA, Edoardo - KOWALSKI, Karol. Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 4, pp. 1949. CHATTOPADHYAY, Sudip - MAHAPATRA, Uttam Sinha - CHAUDHURI, Rajat K. Dissociation of homonuclear diatomic halogens via multireference coupled cluster calculations. In MOLECULAR PHYSICS. ISSN 0026-8976, 2014, vol. 112, no. 20, pp. 2720. SMALL, David W. - SUNDSTROM, Eric J. - HEAD-GORDON, Martin. Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 142, no. 2, pp. CHATTOPADHYAY, Sudip - CHAUDHURI, Rajat K. - MAHAPATRA, Uttam Sinha. State-Specific Multireference Perturbation Theory with Improved Virtual Orbitals: Taming the Ground State of F-2, Be-2, and N-2. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2015, vol. 36, no. 12, pp. 907. GHOSH, Anirban - CHAUDHURI, Rajat K. - CHATTOPADHYAY, Sudip - MAHAPATRA, Uttam Sinha. Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2015, vol. 36, no. 26, pp. 1954. SEN, Avijit - SEN, Sangita - SAMANTA, Pradipta Kumar - MUKHERJEE, Debashis. Unitary Group Adapted State Specific Multireference Perturbation Theory: Formulation and Pilot Applications. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2015, vol. 36, no. 9, pp. 670. CHATTOPADHYAY, Sudip - CHAUDHURI, Rajat K. - MAHAPATRA, Uttam Sinha - GHOSH, Anirban - RAY, Suvonil Sinha. State-specific multireference perturbation theory: development and present status. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2016, vol. 6, no. 3, pp. 266-291. ROSKOP, Luke B. - VALEEV, Edward F. - CARTER, Emily A. - GORDON, Mark S. - WINDUS, Theresa L. Spin-Free [2]R-12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2016, vol. 12, no. 7, pp. 3176-3184. TEW, David P. Explicitly correlated coupled-cluster theory with Brueckner orbitals. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2016, vol. 145, no. 7, pp. GUO, Yang - SIVALINGAM, Kantharuban - VALEEV, Edward F. - NEESE, Frank. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 147, no. 6, pp. RAY, Suvonil Sinha - GHOSH, Pradipta - CHAUDHURI, Rajat K. - CHATTOPADHYAY, Sudip. Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 146, no. 6, pp. NASCIMENTO, Daniel R. - DEPRINCE, A. Eugene. Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 5, pp. 2418-2426. MANNA, Shovan - RAY, Suvonil Sinha - CHATTOPADHYAY, Sudip - CHAUDHURI, Rajat K. A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 151, no. 6, pp. Dostupné na: https://doi.org/10.1063/1.5097657. GINER, Emmanuel - SCEMAMA, Anthony - LOOS, Pierre-Francois - TOULOUSE, Julien. A basis-set error correction based on density-functional theory for strongly correlated molecular systems. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 152, no. 17, pp. Dostupné na: https://doi.org/10.1063/5.0002892. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2012 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1039/c2cp23198k 
článok
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2012 2011 3.573 Q1 1.707 Q1
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