Gaussian
Gaussian is a widely used quantum chemistry software package providing DFT, Hartree-Fock, MP2, CCSD(T), and excited-state methods for computing molecular properties, reaction energies, spectra, and transition states. As a hard skill it requires setting up input files with appropriate basis sets, methods, and convergence criteria, managing the high computational cost of correlated methods, and interpreting output for geometric, energetic, and spectroscopic properties. Battery researchers apply Gaussian to compute electrolyte molecule oxidative and reductive stability, model solvation structures of lithium salts, and rationalize spectroscopic observations from NMR, IR, and Raman experiments.
