Publications of Yang Guo

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, 214113.

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, 214111.

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.

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, 024116.

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.

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, 124117.

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, 011101.

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, 064110.

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, 094111.