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Q-Chem 5.2:
Facilitating Worldwide Scientific Breakthroughs


Q-Chem is a comprehensive ab initio quantum chemistry software 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.

IQmolhttp://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.



BrianQChttp://brianqc.com

BrianQC speeds up Q-Chem by calculating time consuming steps on your GPU.

BrianQC is a new quantum chemistry software which fully exploits the computational power of GPU's. Its innovative compiler technique will speed up your simulations by making your Q-Chem software run on GPU’s. BrianQC is the first GPU quantum chemistry software capable of calculating high angular momentum orbitals (f and g) as well, and it is highly efficient for simulating large molecules and quantum systems.



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

Spartan '18: The latest addition to Wavefunction’s line of molecular modeling software for research and education!

Spartan '18:  Enhanced, Refined, and Faster than ever. The Parallel Suite includes utilization of up to 16 cores for select tasks as well as the Spartan Spectra and Properties Database, and the ability to act as a Computational Server for jobs submitted from other Spartan Parallel Suite, Spartan licenses, or iSpartanapps (on the iPad, iPhone, or iPod Touch).
For more information click visit www.wavfun.com.


Q-Chem News & Events

  • If you missed our Webinar presented by Prof. Anna Krylov of the University of Southern California on "Core-level spectroscopy in Q-Chem 5.2", October 21, 2019, it has now been posted to YouTube.

  • Q-CHEM 5.2 HAS BEEN RELEASED! To see what this new release has to offer,  Click here.
    Upgrade today!


  • Q-Chem is pleased to announce that our Board Member, Prof. Anna Krylov, has taken over as our President. We would like to thank Prof. Peter Gill for his many years of excellent service and leadership. We are confident that Anna will continue to help us to grow bigger and better under her leadership.

  • Q-Chem is excited to welcome its newest Board of Director, Prof. Shirin Faraji, of the University of Groningen. We are so excited to have her as a part of our team!


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

  • ATTENTION Q-CHEM DEVELOPERS: We are now accepting nomination submissions for The Michael Wormit Award which has been 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 will be 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 January 15, 2019. The award winner will be announced soon thereafter and the award will be presented at the WATOC conference to be held in Vancouver, August 2020.

  • Congratulations to Q-Chem developer, Dr. Thomas Jagau, of University of Munich, Germany, who has landed a European Research Council 2019 Starting Grant! You can read more about this project here. Thomas has also received the Hans G. A. Hellmann-Prize for Theoretical Chemistry for the development of coupled cluster methods for electronic resonances and the Ernst-Haage prize from MPI. Earlier this year, Thomas was awarded the 2019 ADUC Award. It has been a great year for Thomas!  Congratulations, Thomas!

  • Congratulations to Prof. Anna Krylov on being awarded the 2020 Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics "For innovative work developing high accuracy electronic structure theory to inspire interpretation of spectroscopy of radicals, excited states, and ionization resonances in small molecules, biomolecules, and condensed phase solutes." You can find more information about this award here. Congratulations, Anna!


  • Congratulations to Prof. Martin Head-Gordon on being elected to the extremely prestigious Royal Society of the UK! You can read more about this election here.

  • Congratulations to Dr. Joonho Lee, who has been awarded this year's Michael Wormit Award, given annually to a Q-Chem developer in recognition of service to the Q-Chem developer community.!

  • Congratulations to Prof. Shirin Faraji (University of Groningen) who has been selected as a new member of the Young Academy Groningen! See her Young Academy Groningen Research Minute video here. Congratulations!

  • Congratulations to Peter Gill on being awarded the 2019 David Craig Metal from the Australian Academy of Science! See a quick interview done by the Australian Academy of Science with Peter here.



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

     

     

     

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