Gaussian — квантово-химические расчёты молекул

★ 7.5 · general

gaussian is a Claude Code skill that generates GJF/COM input files and manages molecular quantum chemistry calculations in Gaussian (G16/G09). It covers hybrid DFT functionals (B3LYP, PBE0, M06-2X, wB97XD), post-HF methods (MP2, CCSD(T), CBS extrapolation), transition state searches via QST2/QST3, IRC, TD-DFT excited states, NMR shifts, and NBO analysis. Calculations run through a shell task on an HPC system that has a valid Gaussian license, with molecular structure verified upfront via catgo_view. Built for computational chemists who need geometry optimization, frequency analysis, solvation modeling (SMD), or reaction pathway calculations on discrete molecules — periodic solids should use VASP or Quantum ESPRESSO instead.