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.
Q-Chem News & Events
- Just announced! Q-Chem Webinar 12: "What's New in Q-Chem 4.1?"
Presented by Prof. Martin Head-Gordon, University of California at Berkeley
Wednesday, December 11, 2013, at 2:00 p.m. EST. Click here to register today!
Q-Chem 4.1.1 has been released and will make your computational work run more efficiently. Upgrades are free to all who have purchased Q-Chem 4.1. Upgrade today!
Request our free 30-day trial here.
Developer Success Stories
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