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Accurate 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 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 agoA toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Martin Krupička, Kantharuban Sivalingam, Lee Huntington, Alexander A. Auer, Frank Neese (2017). A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. Journal of Computational Chemistry, 38(21), pp. 1853-1868, DOI: 10.1002/jcc.24833.
Article169 days agoSimilarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems
Lee Huntington, Martin Krupička, Frank Neese, Róbert Izsák (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, 147(17), DOI: 10.1063/1.5001320.
Article169 days agoAn efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials
Avijit Sen, Bernardo de Souza, Lee Huntington, Martin Krupička, Frank Neese, Róbert Izsák (2018). An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics, 149(11), DOI: 10.1063/1.5048688.
Article169 days ago