Search results
- 1.0430521 - ÚFCH JH 2015 RIV US eng J - Journal Article
Demel, Ondřej - Datta, D. - Nooijen, M.
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.
Journal of Chemical Physics. Roč. 138, č. 13 (2013), s. 134108. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GPP208/10/P041
Institutional support: RVO:61388955
Keywords : Atomic excitations * Cluster operator * Correlation effect
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.122, year: 2013
Permanent Link: http://hdl.handle.net/11104/0235451 - 2.0428099 - ÚFCH JH 2015 RIV US eng J - Journal Article
Nooijen, M. - Demel, Ondřej - Datta, D. - Kong, L. - Shamasundar, K. R. - Lotrich, V. - Huntington, L. M. - Neese, F.
Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure.
Journal of Chemical Physics. Roč. 140, č. 8 (2014), 081102. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : Electronic states * Electronic structure * Equations of motion
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.952, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233525 - 3.0424324 - ÚFCH JH 2014 RIV GB eng J - Journal Article
Demel, Ondřej - Kedžuch, S. - Noga, J. - Pittner, Jiří
Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method.
Molecular Physics. Roč. 111, 16-17 (2013), s. 2477-2488. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : explicitly correlated * coupled cluster * multireference
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.642, year: 2013
Permanent Link: http://hdl.handle.net/11104/0230430 - 4.0384504 - 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 - 5.0377164 - ÚFCH JH 2013 RIV GB eng J - Journal Article
Demel, Ondřej - Kedžuch, S. - Švaňa, Matěj - Ten-no, S. - Pittner, Jiří - Noga, J.
An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications.
Physical Chemistry Chemical Physics. Roč. 14, č. 14 (2012), s. 4753-4763. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GAP208/11/2222; GA ČR GPP208/10/P041
Institutional research plan: CEZ:AV0Z40400503
Keywords : multireference perturbation-theory * electronic-structure theory * double-excitation model
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.829, year: 2012
Permanent Link: http://hdl.handle.net/11104/0209403 - 6.0361408 - 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 - 7.0356821 - 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