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A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Masaaki Saitow, Ute Becker, Christoph Riplinger, Edward F. Valeev, Frank Neese (2017). A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of Chemical Physics, 146(16), DOI: 10.1063/1.4981521.
Article174 days agoDecomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang Schneider, Giovanni Bistoni, Manuel Sparta, Masaaki Saitow, Christoph Riplinger, Alexander A. Auer, Frank Neese (2016). Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation, 12(10), pp. 4778-4792, DOI: 10.1021/acs.jctc.6b00523.
Article174 days agoLocal Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
Ahmet Altun, Masaaki Saitow, Frank Neese, Giovanni Bistoni (2019). Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation, 15(3), pp. 1616-1632, DOI: 10.1021/acs.jctc.8b01145.
Article169 days agoLinear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]
Yang Guo, Christoph Riplinger, Dimitrios G. Liakos, Ute Becker, Masaaki Saitow, Frank Neese (2020). Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]. The Journal of Chemical Physics, 152(2), DOI: 10.1063/1.5127550.
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 ago