Search results
- 1.0464674 - ÚFCH JH 2017 RIV US eng J - Journal Article
Brabec, Jiří - Banik, Subrata - Kowalski, K. - Pittner, Jiří
Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods.
Journal of Chemical Physics. Roč. 145, č. 16 (2016), s. 164106. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LH13117; GA ČR GAP208/11/2222
Grant - others:GA ČR(CZ) Ga15-00058Y
Institutional support: RVO:61388955
Keywords : INCOMPLETE MODEL SPACES * BRILLOUIN-WIGNER * HILBERT-SPACE
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.965, year: 2016
Permanent Link: http://hdl.handle.net/11104/0263479File Download Size Commentary Version Access 0464674.pdf 5 768 KB Publisher’s postprint require - 2.0445764 - 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 - 3.0442894 - ÚFCH JH 2016 RIV US eng J - Journal Article
Banik, Subrata - Ravichandran, Lalitha - Brabec, J. - Hubač, I. - Kowalski, K. - Pittner, Jiří
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory.
Journal of Chemical Physics. Roč. 142, č. 11 (2015), s. 114106. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LH13117; GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : QUADRUPLY EXCITED CLUSTERS * QUASI-DEGENERATE STATES * DOUBLE-EXCITATION MODEL
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.894, year: 2015
Permanent Link: http://hdl.handle.net/11104/0245696File Download Size Commentary Version Access 0442894.pdf 8 933.1 KB Publisher’s postprint require - 4.0428099 - 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 - 5.0427606 - ÚFCH JH 2015 RIV DE eng J - Journal Article
Čársky, Petr - Čurík, Roman
Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.
Theoretical Chemistry Accounts. Roč. 133, č. 4 (2014), s. 1466. ISSN 1432-881X. E-ISSN 1432-2234
R&D Projects: GA ČR GAP203/12/0665; GA ČR GAP208/11/0452; GA ČR GAP208/11/2222; GA MŠMT LD14088
Institutional support: RVO:61388955
Keywords : electron scattering * exchange energy * plane-wave basis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.233, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233128 - 6.0424324 - 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 - 7.0384530 - ÚFCH JH 2013 RIV US eng J - Journal Article
Brabec, Jiří - Bhaskaran-Neir, K. - Govind, N. - Pittner, Jiří
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.
Journal of Chemical Physics. Roč. 137, č. 17 (2012), s. 171101. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : coupled cluster calculations * electron correlations * excited states
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0215311 - 8.0384505 - ÚFCH JH 2013 RIV US eng J - Journal Article
Bhaskaran-Nair, Kiran - Brabec, Jiří - Apra, E. - van Dam, H. J. J. - Pittner, Jiří
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism.
Journal of Chemical Physics. Roč. 137, č. 9 (2012), 094112. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GAP208/11/2222
Institutional support: RVO:61388955
Keywords : multireference methods * molecular applications * Brillouin-Wogner
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0214132 - 9.0384504 - 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 - 10.0384502 - ÚFCH JH 2013 RIV US eng J - Journal Article
Brabec, Jiří - van Dam, H. J. J. - Pittner, Jiří - Kowalski, K.
Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations.
Journal of Chemical Physics. Roč. 136, č. 12 (2012), s. 124102. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GAP208/11/2222
Institutional research plan: CEZ:AV0Z40400503
Keywords : configuration interactions * coupled cluster calculations * relativistic corrections
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0214129