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;