Blog Archives

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

Electronic Structure of the [Cu₃(μ-O)₃]²⁺ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation