Publikationen von Róbert Izsák
Alle Typen
Zeitschriftenartikel (39)
2018
Zeitschriftenartikel
149 (11), 114108 (2018)
An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics
Zeitschriftenartikel
148 (24), 244101 (2018)
A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics
Zeitschriftenartikel
116 (11), S. 1428 - 1434 (2018)
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation. Molecular Physics
Zeitschriftenartikel
14 (2), S. 619 - 637 (2018)
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals. Journal of Chemical Theory and Computation
Zeitschriftenartikel
148 (3), 034104 (2018)
On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics
Zeitschriftenartikel
14 (1), S. 72 - 91 (2018)
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2017
Zeitschriftenartikel
147 (17), 174104 (2017)
Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems. The Journal of Chemical Physics
Zeitschriftenartikel
146 (21), 214111 (2017)
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics
Zeitschriftenartikel
146 (7), 074103 (2017)
Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics 2016
Zeitschriftenartikel
145 (3), 034102 (2016)
Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics
Zeitschriftenartikel
144 (3), 034102 (2016)
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics 2015
Zeitschriftenartikel
113 (13-14), S. 1961 - 1977 (2015)
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics 2013
Zeitschriftenartikel
139 (9), 094111 (2013)
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space. The Journal of Chemical Physics
Zeitschriftenartikel
111 (16-17), S. 2653 - 2662 (2013)
What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics
Zeitschriftenartikel
110 (28), E2539 (2013)
Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases. Proceedings of the National Academy of Sciences of the United States of America
Zeitschriftenartikel
111 (9-11), S. 1190 - 1195 (2013)
Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method. Molecular Physics
Zeitschriftenartikel
110 (2), S. 483 - 488 (2013)
Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mössbauer and EPR spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 2012
Zeitschriftenartikel
110 (19-20), S. 2413 - 2417 (2012)
The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term. Molecular Physics 2011
Zeitschriftenartikel
135 (14), 144105 (2011)
An overlap fitted chain of spheres exchange method. The Journal of Chemical Physics