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 154 (21), 214113 (2021)
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 154 (21), 214111 (2021)
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 16 (4), S. 2224 - 2235 (2020)
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 152 (2), 024116 (2020)
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 124 (1), S. 90 - 100 (2020)
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 148 (12), 124117 (2018)
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 148 (1), 011101 (2018)
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 147 (6), 064110 (2017)
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 144 (9), 094111 (2016)
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