Search results
- 1.0484086 - ÚFCH JH 2018 RIV GB eng J - Journal Article
Lang, Jakub - Švaňa, Matěj - Demel, Ondřej - Brabec, Jiří - Kedžuch, S. - Noga, J. - Kowalski, K. - Pittner, Jiří
A MRCC study of the isomerisation of cyclopropane.
Molecular Physics. Roč. 115, č. 21-22 (2017), s. 2743-2754. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GJ15-00058Y; GA ČR GA16-12052S
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : Coupled cluster * LPNO, trimethylene * universal state selective * multireference
OECD category: Physical chemistry
Impact factor: 1.704, year: 2017
Permanent Link: http://hdl.handle.net/11104/0279280File Download Size Commentary Version Access 0484086.pdf 1 915.3 KB Author’s postprint require - 2.0424324 - 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 - 3.0377164 - 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 - 4.0361647 - ÚFCH JH 2012 RIV NL eng J - Journal Article
Kedžuch, S. - Demel, Ondřej - Pittner, Jiří - Ten-no, S. - Noga, J.
Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations.
Chemical Physics Letters. Roč. 511, 4-6 (2011), s. 418-423. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR GAP208/11/2222
Institutional research plan: CEZ:AV0Z40400503
Keywords : Brilluin-Wigner approach * perturbation-theory * model systems
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.337, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006520 - 5.0360712 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Pitoňák, Michal - Aquilante, F. - Hobza, Pavel - Neogrady, P. - Noga, J. - Urban, M.
Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 6 (2011), s. 713-742. ISSN 0010-0765
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : cholesky decomposition * parallelization * noncovalent interaction
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 2011
Permanent Link: http://hdl.handle.net/11104/0198198