[SPECIAL LICENSE REQUIRED: contact hpc-support@umich.edu] Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra.
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations.
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
