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- 1.0488456 - 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 - 2.0480940 - ÚOCHB 2018 RIV US eng J - Journal Article
Yanai, T. - Saitow, M. - Xiong, X. G. - Chalupský, Jakub - Kurashige, Y. - Guo, S. - Sharma, S.
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States.
Journal of Chemical Theory and Computation. Roč. 13, č. 10 (2017), s. 4829-4840. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA15-19143S
Institutional support: RVO:61388963
Keywords : initio quantum chemistry * Gaussian basis sets * wave functions
OECD category: Physical chemistry
Impact factor: 5.399, year: 2017
http://pubs.acs.org/doi/full/10.1021/acs.jctc.7b00735
Permanent Link: http://hdl.handle.net/11104/0276591 - 3.0478552 - ÚOCHB 2018 RIV GB eng J - Journal Article
Yanai, T. - Kurashige, Y. - Saitow, M. - Chalupský, Jakub - Lindh, R. - Malmqvist, P. A.
Influence of the choice of projection manifolds in the CASPT2 implementation.
Molecular Physics. Roč. 115, 17/18 (2017), s. 2077-2085. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GA15-19143S
Institutional support: RVO:61388963
Keywords : multireference theory * CASPT2 * MOLCAS * computer-aided programming
OECD category: Physical chemistry
Impact factor: 1.704, year: 2017
Permanent Link: http://hdl.handle.net/11104/0274648