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 (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.
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.
IQmol: The smart choice in molecular visualization software!
Q-Chem is available a stand-alone package with a fully integrated graphic interface IQmol. It also serves as the back-end of Spartan:
Spartan '14: The latest addition to Wavefunction’s line of molecular
modeling software for research and education!
Spartan '14 represents a significant improvement over previous versions in terms of ease of use, accuracy of results and accessibility in today’s increasingly mobile computer environment. Q-Chem is fully integrated into Spartan, allowing users to take full advantage of the most intuitive user interface in the business. For more information click visit www.wavfun.com.