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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.
http://www.iqmol.com
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.
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Q-Chem News & Events
- Q-CHEM 5.0 HAS BEEN RELEASED! Try Q-Chem 5.0 today! Request a Quote here.
- Q-Chem is proud to be the engine behind several major energy projects in the US:
- The Harvard Clean Energy Project, conceived to search for viable materials that might become the future of renewable and sustainable solar energy, has performed computational studies of millions of compounds, powered by Q-Chem. Read more about this exciting project here.
- In JCSER's high-throughput screening for new electrolyte materials for batteries/energy storage project, their Electrolyte Genome software interfaces with Q-Chem to perform automatic DFT calculations in large numbers. Read more about it here.
Developer News
- Q-Chem announces our 2018 Summer Internship program. Learn more about it here.
- Congratulations to Prof. Anna Krylov (University of Southern California) who has received the highly competitive 2018 Simons Fellowship in Theoretical Physics. More information on this award can be found here. Congratulations!
- Congratulations to Q-Chem developers, Prof. Martin Head-Gordon (University of California at Berkeley) and Prof. Dr. Christian Ochsenfeld (University of Munich) on being elected to the WATOC Board. Prof. Head-Gordon has also been voted President Elect of the WATOC Board. Congratulations!
- Congratulations to Q-Chem developer, Prof. Dr. Christian Ochsenfeld (University of Munich) who has been elected to the International Academy of Moleular Science. More information can be found here.
- Congratulations to developer Prof. Troy Van Voorhis (MIT) who has been awarded the 2017 Anual Medal from International Academy of quantum Molecular Science "For the development of new theories and algorithms, including constrained density functional theory and van der Waals functionals, which have expanded the impact of quantum chemistry." More information can be found here.
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