September 22, 2025·J. Phys. Chem. A
Getting Coupled-Cluster Accuracy for the Price of MP2
A breakdown of MP2-Based Composite Extrapolation Schemes Can Predict Core-Ionization Energies for First-Row Elements with Coupled-Cluster Level Accuracy
we developed a computational shortcut that predicts quantum properties with gold-standard accuracy at a fraction of the cost, making high-precision modeling accessible for larger molecules.
researchelectronic-structure