CCMSI announces an extensible benchmark set for small molecules designed to illuminate basis-set progression and functional performance across representative properties. The release includes clearly labeled inputs, step-wise instructions for threshold selection, and post-processing notebooks that compute error statistics relative to published references. The objective is to provide a shared testbed for evaluating protocol choices before applying them to larger or more complex systems.
The materials are structured to be portable across common software stacks where licenses permit. Contributors can propose additions under a lightweight review process that enforces consistent metadata, units, and naming conventions. We welcome community participation to broaden coverage and deepen confidence in practical, efficient methods for everyday computational tasks.