DFTB+ — квантово-химические расчёты на HPC

★ 7.5 · general

dftbplus is a Claude Code skill that generates input files and manages DFTB+ (tight-binding DFT) calculations on HPC clusters via CatGo. It produces HSD and GEN format files, configures SCC-DFTB convergence settings, Slater-Koster parameter sets (3ob for organic/biochemistry, matsci for semiconductors, mio for general use), and k-points for periodic systems. Jobs are submitted as shell tasks in the CatGo workflow engine using `dftb+ > dftb.out`; supported run types include conjugate-gradient geometry relaxation and molecular dynamics. The skill is designed for fast approximate DFT on large systems (1,000–10,000 atoms) and pre-screening before expensive full DFT — common needs in computational materials science and quantum chemistry.