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- 1.0580139 - ÚFCH JH 2024 RIV US eng J - Journal Article
Demel, Ondřej - Brandejs, Jan - Lang, Jakub - Brabec, Jiří - Veis, Libor - Legeza, Ö. - Pittner, Jiří
Hilbert space multireference coupled cluster tailored by matrix product states.
Journal of Chemical Physics. Roč. 159, č. 22 (2023), č. článku 224115. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA18-24563S; GA ČR(CZ) GA19-01897S
Research Infrastructure: e-INFRA CZ II - 90254; e-INFRA CZ - 90140
Institutional support: RVO:61388955
Keywords : HOMO and LUMO * Hilbert-space multi-reference coupled-cluster method * Coupled-cluster methods
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0348905File Download Size Commentary Version Access 0580139.pdf 3 5.9 MB open access Publisher’s postprint open-access - 2.0569771 - ÚFCH JH 2024 RIV US eng J - Journal Article
Demel, Ondřej - Lecours, M. J. - Nooijen, M.
Further investigations into a Laplace MP2 method using range separated Coulomb potential and Orbital Selective Virtuals: Multipole correction, OSV extrapolation and critical assessment.
Journal of Chemical Physics. Roč. 158, č. 11 (2023), č. článku 114120. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA19-01897S
Institutional support: RVO:61388955
Keywords : Laplace MP2 method * Fourier transform * Coulomb potential
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0341108File Download Size Commentary Version Access 0569771.pdf 0 6.1 MB open access Publisher’s postprint open-access - 3.0547348 - ÚFCH JH 2022 RIV US eng J - Journal Article
Demel, Ondřej - Lecours, M. J. - Habrovský, Richard - Nooijen, M.
Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals.
Journal of Chemical Physics. Roč. 155, č. 15 (2021), č. článku 154104. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA19-01897S
Institutional support: RVO:61388955
Keywords : Electric fields * Fourier transforms * Matrix algebra
OECD category: Physical chemistry
Impact factor: 4.304, year: 2021
Method of publishing: Open access with time embargo
Permanent Link: http://hdl.handle.net/11104/0323591File Download Size Commentary Version Access 0547348.pdf 4 5.6 MB Publisher’s postprint open-access - 4.0517569 - ÚFCH JH 2020 RIV US eng J - Journal Article
Antalík, Andrej - Veis, Libor - Brabec, Jiří - Demel, Ondřej - Legeza, Ö. - Pittner, Jiří
Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen).
Journal of Chemical Physics. Roč. 151, č. 8 (2019), č. článku 084112. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA MŠMT(CZ) LTAUSA17033
Institutional support: RVO:61388955
Keywords : matrix renormalization-group * multireference perturbation-theory * correlated molecular calculations * consistent basis-sets * gaussian-basis sets * ab-initio * configuration-interaction * electronic states * equations * moments
OECD category: Physical chemistry
Impact factor: 2.991, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0302897File Download Size Commentary Version Access 0517569.pdf 1 2.1 MB Publisher’s postprint require - 5.0502549 - 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 - 6.0488456 - 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 - 7.0484086 - 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 - 8.0451459 - 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 - 9.0445764 - 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 - 10.0443666 - ÚFCH JH 2016 RIV US eng J - Journal Article
Liu, Z. - Demel, Ondřej - Nooijen, M.
Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co.
Journal of Molecular Spectroscopy. Roč. 311, SI (2015), s. 54-63. ISSN 0022-2852. E-ISSN 1096-083X
Institutional support: RVO:61388955
Keywords : multireference * coupled cluster * electronic excited states
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.593, year: 2015
Permanent Link: http://hdl.handle.net/11104/0246349