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Q-Chem

Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 6 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:

  • Fully integrated graphic interface including molecular builder, input generator, contextual help and visualization toolkit (See amazing image below generated with IQmol; multiple copies available free of charge);
  • Dispersion-corrected and double hybrid DFT functionals;
  • Faster algorithms for DFT, HF, and coupled-cluster calculations;
  • Structures and vibrations of excited states with TD-DFT;
  • Methods for mapping complicated potential energy surfaces;
  • Efficient valence space models for strong correlation;
  • More choices for excited states, solvation, and charge-transfer;
  • Effective Fragment Potential and QM/MM for large systems;
  • For a complete list of new features, see the Q-Chem support page.

Availability and Supported Architectures at NERSC

As of 06/01/2023 Q-Chem is not supported at NERSC. Licensed users are welcome to make their own builds.

Application Information, Documentation, and Support

Q-Chem User's manual

User Contributed Information

Please help us improve this page

Users are invited to contribute helpful information and corrections through our GitLab repository.