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 5 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;
- 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;