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Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Yang Guo, Christoph Riplinger, Ute Becker, Dimitrios G. Liakos, Yury Minenkov, Luigi Cavallo, Frank Neese (2018). Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics, 148(1), DOI: 10.1063/1.5011798.
Article174 days agoComprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Dimitrios G. Liakos, Yang Guo, Frank Neese (2019). Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. The Journal of Physical Chemistry A, 124(1), pp. 90-100, DOI: 10.1021/acs.jpca.9b05734.
Article169 days agoSparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
Yang Guo, Kantharuban Sivalingam, Edward F. Valeev, Frank Neese (2016). SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics, 144(9), DOI: 10.1063/1.4942769.
Article169 days agoDetailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics
Benedikt M. Flöser, Yang Guo, Christoph Riplinger, Felix Tuczek, Frank Neese (2020). Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation, 16(4), pp. 2224-2235, DOI: 10.1021/acs.jctc.9b01109.
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 ago