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Video of the Week - Webinar 23 on New Features of Q-Chem 4.4
Q-Chem 4.4 has been Released!

Q-Chem 4.4:
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

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.

More About Our Workshops

Q-Chem News & Events

  • NEWLY RELEASED: Version 4.4.  Try Q-Chem 4.4 today!
    Request our free 60-day trial here.

  • JUST ANNOUNCED: Q-Chem will be hosting a User Workshop on August 21, 2016, in conjunction with the ACS meeting in Philadelpha this August. More information here.

  • FOR DEVELOPERS: Q-Chem will be hosting a Developer Meeting on August 20, 2016, in conjunction with the ACS meeting in Philadelpha this August. Click here for more information. Email MarySue to let us know you are coming.

  • Q-CHEM IS HIRING: Research Associate in Computational Chemistry. See more information about this position here.

  • The Q-Chem 4 paper has been published: The paper, "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package" can be found 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

    • We are now accepting nomination submissions for The Michael Wormit Award which is being established to recognize excellence in the development of new methods and algorithms in the area of electronic structure and implementing these methods in state-of-the art computer codes within the Q-Chem open teamware community project. The award, which is given annually, includes a certificate and $500 prize. It commemorates contributions of Dr. Michael Wormit who is remembered for his state-of-the-art developments of many-body methods, for his leadership in the community, for his educating and mentoring of junior team members, and for his infrastructure development. For more information about eligibility and selection criteria, please click here.

      Nominations should be sent to office@q-chem.com with the subject "Wormit Award Nomination" by July 15, 2016. The award winner will be announced in August 2016 and the award will be presented at the Spring 2016 ACS meeting in San Francisco.

    • A Q-Chem Developer's Meeting has been scheduled in conjunction with the ACS meeting in Philadelphia. More details can be found here.

    Visit our News Page for more news about our company and our developers.