Q-Chem 4: The Frontier of Quantum Modeling

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 4 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, click here.

IQmol: The smart choice in molecular visualization software!

The above image, generated in IQmol, shows the lowest unoccupied molecular orbital (LUMO) for the 12-crown-4 ether complexed with a lithium cation. The mesh superimposed on the system shows the total density.

Q-Chem is available a stand-alone package with a fully integrated graphic interface IQmol. It also serves as the back-end of Spartan.