Search results
- 1.0384505 - 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 - 2.0384504 - ÚFCH JH 2013 RIV NL eng J - Journal Article
Šimsa, Daniel - Demel, Ondřej - Bhaskaran-Nair, Kiran - Hubač, I. - Mach, P. - Pittner, Jiří
Multireference coupled cluster study of the oxyallyl diradical.
Chemical Physics. Roč. 401, JUN 5 2012 (2012), s. 203-207. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA ČR GAP208/11/2222; GA ČR GPP208/10/P041
Institutional support: RVO:61388955
Keywords : multireference methods * coupled cluster * Brillouin-Wogner
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.957, year: 2012
Permanent Link: http://hdl.handle.net/11104/0214131 - 3.0361408 - ÚFCH JH 2012 RIV US eng J - Journal Article
Bhaskaran-Nair, Kiran - Demel, Ondřej - Šmydke, Jan - Pittner, Jiří
Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation.
Journal of Chemical Physics. Roč. 134, č. 15 (2011), s. 154106. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/07/0070; GA ČR GPP208/10/P041
Institutional research plan: CEZ:AV0Z40400503
Keywords : Schroedinger perturbation theory * size-extensitivity correction * singlet-triplet separation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.333, year: 2011
Permanent Link: http://hdl.handle.net/11104/0198725 - 4.0356822 - ÚFCH JH 2011 RIV US eng J - Journal Article
Bhaskaran-Nair, Kiran - Demel, Ondřej - Pittner, Jiří
Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications.
Journal of Chemical Physics. Roč. 132, č. 15 (2010), s. 154105. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/07/0070
Institutional research plan: CEZ:AV0Z40400503
Keywords : clusters * Mukherjee´s coupled cluster * quantum chemistry
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.920, year: 2010
Permanent Link: http://hdl.handle.net/11104/0195246 - 5.0356821 - ÚFCH JH 2011 RIV US eng J - Journal Article
Demel, Ondřej - Bhaskaran-Nair, Kiran - Pittner, Jiří
Uncoupled multireference state-specific Mukherjee's coupled cluster method with triexcitations.
Journal of Chemical Physics. Roč. 133, č. 13 (2010), s. 134106. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/07/0070; GA ČR GPP208/10/P041
Institutional research plan: CEZ:AV0Z40400503
Keywords : clusters * triexcitations * ab initio quantum chemistry
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.920, year: 2010
Permanent Link: http://hdl.handle.net/11104/0195245 - 6.0329382 - ÚFCH JH 2010 RIV US eng J - Journal Article
Bhaskaran-Nair, Kiran - Demel, Ondřej - Pittner, Jiří
Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations.
[Multireferenční stavově-specifická Mukherjeeho metoda vázaných klastrů s neiterativním zahrnutím triexcitací.]
Journal of Chemical Physics. Roč. 129, č. 18 (2008), , 184105-1-24. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/07/0070; GA AV ČR 1ET400400413; GA AV ČR KSK4040110
Institutional research plan: CEZ:AV0Z40400503
Keywords : coupled cluster calculations * excited states * organic compounds * oxygen
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.149, year: 2008
Permanent Link: http://hdl.handle.net/11104/0175436