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- 1.0524285 - ÚFCH JH 2021 RIV US eng J - Journal Article
Apra, E. - Bylaska, E. J. - de Jong, W. A. - Govind, N. - Kowalski, K. - Straatsma, T. P. - Valiev, M. - van Dam, H. J. J. - Alexeev, Y. - Anchell, J. - Anisimov, V. - Aquino, F. W. - Atta-Fyn, R. - Autschbach, J. - Bauman, N. P. - Becca, J. C. - Bernholdt, D. E. - Bhaskaran-Neir, K. - Bogatko, S. - Borowski, P. - Boschen, J. - Brabec, Jiří - Bruner, A. - Cauët, E. - Chen, Y. - Chuev, G. N. - Cramer, C. J. - Daily, J. - Deegan, M. J. O. - Dunning, Jr., T. H. - Dupuis, M. - Dyall, K. G. - Fann, G. I. - Fischer, S. A. - Fonari, A. - Früchtl, H. - Gagliardi, L. - Garza, J. - Gawande, N. - Ghosh, S. - Glaesemann, K. - Götz, A. W. - Hammond, J. - Helms, V. - Hermes, E. D. - Hirao, K. - Hirata, S. - Jacquelin, M. - Jensen, L. - Johnson, B. G. - Jónsson, H. - Kendall, R. A. - Klemm, M. - Kobayashi, R. - Konkov, V. - Krishnamoorthy, S. - Krishnan, M. - Lin, Z. - Lins, R. D. - Littlefield, R. J. - Logsdail, A. J. - Lopata, K. - Ma, W. - Marenich, A. V. - del Campo, J. M. - Mejía-Rodríguez, D. - Moore, J. E. - Mullin, J. M. - Nakajima, T. - Nascimento, D. R. - Nichols, J. A. - Nichols, J. P. - Nieplocha, J. - Otero-de-la-Roza, A. - Palmer, B. - Panyala, A. - Pirojsirikul, T. - Peng, B. - Peverati, R. - Pittner, Jiří - Pollack, L. - Richard, R. M. - Sadayappan, P. - Schatz, G. C. - Shelton, W. A. - Silverstein, D. W. - Smith, D. M. A. - Soares, T. A. - Song, D. - Swart, M. - Taylor, H. L. - Thomas, G. S. - Tipparaju, V. - Truhlar, D. G. - Tsemekhman, K. - Van Voorhis, T. - Vázguez-Mayagoitia, Á. - Verma, P. - Villa, O. - Vishnu, A. - Vogiatzis, K. D. - Wang, D. - Weare, D. - Williamson, M. J. - Windus, T. L. - Woliński, K. - Wong, A. T. - Wu, Q. - Yang, C. - Zacharias, M. - Zhang, Z. - Zhao, Y. - Harrison, R. J.
NWChem: Past, present, and future.
Journal of Chemical Physics. Roč. 152, č. 18 (2020), č. článku 184102. ISSN 0021-9606. E-ISSN 1089-7690
Institutional support: RVO:61388955
Keywords : Quantum mechanical/molecular mechanical calculations * Excitation energies * Time dependent density functional theory
OECD category: Physical chemistry
Impact factor: 3.488, year: 2020
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0308656File Download Size Commentary Version Access 0524285.pdf 2 3.5 MB open access Publisher’s postprint open-access - 2.0384505 - ÚFCH JH 2013 RIV US eng J - Journal Article
Bhaskaran-Nair, Kiran - Brabec, Jiří - Apra, E. - van Dam, H. J. J. - Pittner, Jiří
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism.
Journal of Chemical Physics. Roč. 137, č. 9 (2012), 094112. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : multireference methods * molecular applications * Brillouin-Wogner
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0214132 - 3.0384502 - ÚFCH JH 2013 RIV US eng J - Journal Article
Brabec, Jiří - van Dam, H. J. J. - Pittner, Jiří - Kowalski, K.
Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations.
Journal of Chemical Physics. Roč. 136, č. 12 (2012), s. 124102. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GAP208/11/2222
Institutional research plan: CEZ:AV0Z40400503
Keywords : configuration interactions * coupled cluster calculations * relativistic corrections
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0214129 - 4.0377992 - ÚFCH JH 2013 RIV NL eng J - Journal Article
Brabec, Jiří - Bhaskaran-Neir, K. - Kowalski, K. - Pittner, Jiří - van Dam, H. J. J.
Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes.
Chemical Physics Letters. Roč. 542, 23 July (2012), s. 128-133. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : multireference Coupled Cluster (MRCC) methods * molecular systems * polycarbenes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.145, year: 2012
Permanent Link: http://hdl.handle.net/11104/0007031 - 5.0377163 - ÚFCH JH 2013 RIV US eng J - Journal Article
Brabec, Jiří - Pittner, Jiří - van Dam, H. J. J. - Apra, E. - Kowalski, K.
Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism.
Journal of Chemical Theory and Computation. Roč. 8, č. 2 (2012), s. 487-497. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GAP208/11/2222
Institutional research plan: CEZ:AV0Z40400503
Keywords : Blast forum standard * Hilbert-space * State-universal
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.389, year: 2012
Permanent Link: http://hdl.handle.net/11104/0209402 - 6.0372248 - ÚFCH JH 2012 RIV NL eng J - Journal Article
Brabec, Jiří - Krishnamoorthy, S. - van Dam, H. J. J. - Kowalski, K. - Pittner, Jiří
Massively parallel implementation of the multireference Brillouin-Wigner CCSD method.
Chemical Physics Letters. Roč. 514, 4-6 (2011), s. 347-351. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR GAP208/11/2222
Institutional research plan: CEZ:AV0Z40400503
Keywords : coupled-cluster theory * singlet-triplet separation * general-model-space
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.337, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006842