Announcing Q-Chem 4.2:
An Engine for Innovation!
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:
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.
Q-Chem News & Events
- Q-Chem 4.2 has been released and will make your computational work run more efficiently. Try Q-Chem 4.2 today!
Request our free 60-day trial here.
JUST ANNOUNCED: User Workshop: March 21, 2015, held in conjunction with the 249th ACS National Meeting. Remember us when making your travel plans and plan to come the day before to learn how Q-Chem can help you with your calculations! More details coming soon.
- Q-Chem is coming to India!
User Workshop: December 17, 2014, 10:00 a.m. - 6:00 p.m., held at the Indian Institute of Science Eduation and Research (IISER) in Pune, India in conjunction with the the 14th Theoretical Chemistry Symposium. For more information, click here.
Developer Success Stories
Visit our News Page for more news about our company and our developers.