CCMSI has released an updated collection of materials to support reproducible computational chemistry. The package includes environment capture templates, threshold logging conventions, and small validation inputs that can be embedded into regression tests. We also provide figure-generation scripts to minimize manual steps between raw outputs and camera-ready panels—reducing the risk of inconsistencies during revision cycles.
The update refines guidance on basis-set notation, SCF and geometry-optimization criteria, and consistent reporting of dispersion corrections and solvation model parameters. Worked examples illustrate how to separate method and basis effects, annotate deviations from defaults, and compute uncertainty ranges from functional/basis ensembles. Where policy permits, we include anonymized directory skeletons that demonstrate sensible file naming and metadata capture without redistributing licensed binaries.
By encouraging compact, transparent workflows, the materials help researchers prepare submissions that withstand review and facilitate follow-on studies. CCMSI welcomes community feedback to prioritize future additions.