Ab initio quantum chemistry software "Q-Chem"
Significantly improve calculation speed and accuracy! Integrate various advanced calculation methods and tools.
Q-Chem is a comprehensive ab initio quantum chemistry software designed for accurate predictions of molecular structures, reactivity, vibrations, electronic, and NMR spectra. It is equipped with features that facilitate applications in fields such as pharmaceuticals, materials science, and biochemistry. It is designed to provide accurate predictions of molecular structures, reactivity, vibrations, electronic, and NMR spectra. [Features] ■ Interface with external tools (generation of archive files in HDF5 format) ■ New geometry optimization for ground and excited state calculations ■ Analytical frequency calculations and orbital Hessians using the VV10 functional (Jiashu Liang) *For more details, please refer to the related links or feel free to contact us.
