The new version of Q-Chem represents the state of the art of the methodology, from the highest-performance DFT/HF calculations to high-level post-HF correlation methods:

– Fully integrated graphical interface, including the molecular builder, inputIQmol

– generator, contextual help and visualization toolkit (several copies available for free);

– Hybrid functional DFT with dispersion and double correction;

– 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 options for excited states, solvation and charge transfer;

– Effective fragment potential and QM/MM for large systems;

– For more detailed information on the main new features