Publikationen von Yang Guo

Zeitschriftenartikel (9)

2021
Zeitschriftenartikel
Guo, Y.; Sivalingam, K.; Kollmar, C.; Neese, F. Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation. The Journal of Chemical Physics 2021, 154.
Zeitschriftenartikel
Guo, Y.; Sivalingam, K.; Neese, F. Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. The Journal of Chemical Physics 2021, 154.
2020
Zeitschriftenartikel
Flöser, B. M.; Guo, Y.; Riplinger, C.; Tuczek, F.; Neese, F. Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation 2020, 16, 2224–2235.
Zeitschriftenartikel
Guo, Y.; Riplinger, C.; Liakos, D. G.; Becker, U.; Saitow, M.; Neese, F. Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]. The Journal of Chemical Physics 2020, 152.
Zeitschriftenartikel
Liakos, D. G.; Guo, Y.; Neese, F. 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 2020, 124, 90–100.
2018
Zeitschriftenartikel
Guo, Y.; Becker, U.; Neese, F. Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories. The Journal of Chemical Physics 2018, 148.
Zeitschriftenartikel
Guo, Y.; Riplinger, C.; Becker, U.; Liakos, D. G.; Minenkov, Y.; Cavallo, L.; Neese, F. 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 2018, 148.
2017
Zeitschriftenartikel
Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of Chemical Physics 2017, 147.
2016
Zeitschriftenartikel
Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F. 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 2016, 144.
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