SCS-MP2 on molecular crystals

Cohesive energies of molecular crystals are a stringent test for electronic-structure methods, because the binding is dominated by weak interactions that cheap methods miss. The paper behind this repository asks whether periodic spin-component-scaled MP2 can deliver kJ/mol accuracy on the X23 benchmark set of 23 molecular crystals.

Getting a defensible answer required converging every number to both the thermodynamic limit and the complete-basis-set limit. This repository keeps the pieces a reader would need to redo or reuse that work: the crystal and molecule geometries, the custom augmented cc-pVXZ basis sets built for the basis-convergence study, and the cohesive-energy and BSSE-estimation worksheets behind the paper’s tables.

With Hong-Zhou Ye and Tim Berkelbach at Columbia. Everything is Apache-licensed so the results can be reproduced or repurposed.