Computational-chemistry-skill

Designs and reviews end-to-end computational chemistry work for molecules, materials, interfaces, adsorption, electronic structure, and dynamics. Starts underspecified requests with progressive stage-1 intake, creates one final browser review only after the required facts are complete, and produces the minimum runnable calculation files plus one README. Supports controlled PowerShell 7 for bounded Windows operations without making it a workflow dependency. Advanced initialized projects retain explicit provenance, stage isolation, returned-result validation, and manuscript/delivery workflows. Use for 计算化学方案、计算输入、几何优化、表面/界面、正式批次、CDD/Bader/DOS/PDOS/COHP/QTAIM、数据处理、结果分析、论文方法、来源追踪、状态恢复、交付或归档.