Publications of Róbert Izsák

Journal Article (39)

2018
Journal Article
Sen, A.; de Souza, B.; Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R. An Efficient Pair Natural Orbital Based Configuration Interaction Scheme for the Calculation of Open-Shell Ionization Potentials. The Journal of Chemical Physics 2018, 149.
Journal Article
Dutta, A. K.; Saitow, M.; Riplinger, C.; Neese, F.; Izsák, R. A Near-Linear Scaling Equation of Motion Coupled Cluster Method for Ionized States. The Journal of Chemical Physics 2018, 148.
Journal Article
Dutta, A. K.; Neese, F.; Izsák, R. Accelerating the Coupled-Cluster Singles and Doubles Method Using the Chain-of-Sphere Approximation. Molecular Physics 2018, 116, 1428–1434.
Journal Article
Stoychev, G. L.; Auer, A. A.; Izsák, R.; Neese, F. 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 2018, 14, 619–637.
Journal Article
de Souza, B.; Neese, F.; Izsák, R. On the Theoretical Prediction of Fluorescence Rates from First Principles Using the Path Integral Approach. The Journal of Chemical Physics 2018, 148.
Journal Article
Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R. Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2018, 14, 72–91.
2017
Journal Article
Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R. 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 2017, 147.
Journal Article
Dutta, A. K.; Neese, F.; Izsák, R. A Simple Scheme for Calculating Approximate Transition Moments Within the Equation of Motion Expectation Value Formalism. The Journal of Chemical Physics 2017, 146.
Journal Article
Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R. Automatic Active Space Selection for the Similarity Transformed Equations of Motion Coupled Cluster Method. The Journal of Chemical Physics 2017, 146.
2016
Journal Article
Dutta, A. K.; Neese, F.; Izsák, R. Towards a Pair Natural Orbital Coupled Cluster Method for Excited States. The Journal of Chemical Physics 2016, 145.
Journal Article
Dutta, A. K.; Neese, F.; Izsák, R. Speeding up Equation of Motion Coupled Cluster Theory with the Chain of Spheres Approximation. The Journal of Chemical Physics 2016, 144.
2015
Journal Article
Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient Implementation of the Analytic Second Derivatives of Hartree–Fock and Hybrid DFT Energies: a Detailed Analysis of Different Approximations. Molecular Physics 2015, 113, 1961–1977.
2013
Journal Article
Izsák, R.; Neese, F.; Klopper, W. Robust Fitting Techniques in the Chain of Spheres Approximation to the Fock Exchange: The Role of the Complementary Space. The Journal of Chemical Physics 2013, 139.
Journal Article
Liakos, D. G.; Izsák, R.; Valeev, E. F.; Neese, F. What is the most Efficient Way to Reach the Canonical MP2 Basis Set Limit? Molecular Physics 2013, 111, 2653–2662.
Journal Article
Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W. 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 2013, 110.
Journal Article
Izsák, R.; Neese, F. Speeding up Spin-Component-Scaled Third-Order Pertubation Theory with the Chain of Spheres Approximation: the COSX-SCS-MP3 Method. Molecular Physics 2013, 111, 1190–1195.
Journal Article
Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W. 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 2013, 110, 483–488.
2012
Journal Article
Izsák, R.; Hansen, A.; Neese, F. The Resolution of Identity and Chain of Spheres Approximations for the LPNO-CCSD Singles Fock Term. Molecular Physics 2012, 110, 2413–2417.
2011
Journal Article
Izsák, R.; Neese, F. An Overlap Fitted Chain of Spheres Exchange Method. The Journal of Chemical Physics 2011, 135.
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