Loading publications…
The last 5 uploaded publications
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, Róbert Izsák (2017). Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation, 14(1), pp. 72-91, DOI: 10.1021/acs.jctc.7b00802.
Article169 days agoAccurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
Lee Huntington, Andreas Hansen, Frank Neese, Marcel Nooijen (2012). Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems. The Journal of Chemical Physics, 136(6), DOI: 10.1063/1.3682325.
Article169 days agoAutomatic active space selection for the similarity transformed equations of motion coupled cluster method
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, Róbert Izsák (2017). Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics, 146(7), DOI: 10.1063/1.4976130.
Article169 days agoCommunication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure
Marcel Nooijen, Ondřej Demel, Dipayan Datta, Liguo Kong, K. R. Shamasundar, Victor F. Lotrich, Lee Huntington, Frank Neese (2014). Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure. The Journal of Chemical Physics, 140(8), DOI: 10.1063/1.4866795.
Article169 days agoComparison of multireference <b> <i>ab initio</i> </b> wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules
Dimitrios Maganas, Joanna K. Kowalska, Marcel Nooijen, Serena DeBeer, Frank Neese (2019). Comparison of multireference <b> <i>ab initio</i> </b> wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules. The Journal of Chemical Physics, 150(10), DOI: 10.1063/1.5051613.
Article169 days ago