Blog Archives

MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory

Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling

Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory

Weighted Active Space Protocol for Multireference Machine-Learned Potentials

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory

MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies

Introducing Metal–Sulfur Active Sites in Metal–Organic Frameworks via Post-Synthetic Modification for Hydrogenation Catalysis

Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units

Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes

Localized Active Space State Interaction Singles