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Towards a pair natural orbital coupled cluster method for excited states
Achintya Kumar Dutta, Frank Neese, Róbert Izsák (2016). Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics, 145(3), DOI: 10.1063/1.4958734.
Article169 days agoExploring 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 agoSpeeding up equation of motion coupled cluster theory with the chain of spheres approximation
Achintya Kumar Dutta, Frank Neese, Róbert Izsák (2016). Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics, 144(3), DOI: 10.1063/1.4939844.
Article169 days agoA domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
Achintya Kumar Dutta, Masaaki Saitow, Baptiste Démoulin, Frank Neese, Róbert Izsák (2019). A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states. The Journal of Chemical Physics, 150(16), DOI: 10.1063/1.5089637.
Article169 days agoA near-linear scaling equation of motion coupled cluster method for ionized states
Achintya Kumar Dutta, Masaaki Saitow, Christoph Riplinger, Frank Neese, Róbert Izsák (2018). A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics, 148(24), DOI: 10.1063/1.5029470.
Article169 days ago