Search results
- 1.0502549 - ÚFCH JH 2020 RIV GB eng J - Journal Article
Lang, Jakub - Brabec, Jiří - Saitow, M. - Pittner, Jiří - Neese, F. - Demel, Ondřej
Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method.
Physical Chemistry Chemical Physics. Roč. 21, č. 9 (2019), s. 5022-5038. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GJ15-00058Y
Institutional support: RVO:61388955
Keywords : electron correlation methods * quandruply excited clusters * configuration-interaction
OECD category: Physical chemistry
Impact factor: 3.430, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0294454File Download Size Commentary Version Access 0502549.pdf 6 7.2 MB Publisher’s postprint require - 2.0488456 - ÚFCH JH 2019 RIV US eng J - Journal Article
Brabec, Jiří - Lang, Jakub - Saitow, M. - Pittner, Jiří - Neese, F. - Demel, Ondřej
Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 14, č. 3 (2018), s. 1370-1382. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GJ15-00058Y
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : MULTIREFERENCE PERTURBATION-THEORY * SINGLE-REFERENCE FORMALISM * ELECTRON CORRELATION METHODS
OECD category: Physical chemistry
Impact factor: 5.313, year: 2018
Permanent Link: http://hdl.handle.net/11104/0283040File Download Size Commentary Version Access 0488456.pdf 4 531.3 KB Publisher’s postprint require - 3.0484086 - 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 - 4.0451459 - ÚFCH JH 2017 RIV US eng J - Journal Article
Huntington, L. M. - Demel, Ondřej - Nooijen, M.
Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory.
Journal of Chemical Theory and Computation. Roč. 12, č. 1 (2016), s. 114-132. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GJ15-00058Y
Institutional support: RVO:61388955
Keywords : MR-EOM * Benchmark applications * variations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.245, year: 2016
Permanent Link: http://hdl.handle.net/11104/0252632File Download Size Commentary Version Access 0451459.pdf 1 418.3 KB Publisher’s postprint require - 5.0445764 - ÚFCH JH 2016 RIV US eng J - Journal Article
Demel, Ondřej - Pittner, Jiří - Neese, F.
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 11, č. 7 (2015), s. 3104-3114. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GAP208/11/2222; GA ČR(CZ) GJ15-00058Y
Institutional support: RVO:61388955
Keywords : ELECTRON CORRELATION METHODS * BRILLOUIN-WIGNER * CONFIGURATION-INTERACTION
OECD category: Physical chemistry
Impact factor: 5.301, year: 2015
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0247818File Download Size Commentary Version Access 0445764.pdf 5 422.8 KB Publisher’s postprint require