Q-Chem 5.4.2 Has Been Released!

Q-Chem is pleased to announce the release of Q-Chem 5.4.2! This provides many improvements to our most recent release, including some new features. A comprehensive list of improvements, resolved issues, and updates can be found in the Q-Chem 5.4 release log.

Any of our customers who have purchased Q-Chem 5.4 can upgrade to 5.4.2 for free. Upgrade your copy of Q-Chem here!

If you do not have license for Q-Chem 5.4,… Read More

Announcing the Q-Chem December Holiday Sales Promotion

Happy Holidays!  During our December holiday sales event, a 10% discount will be applied to all license orders and license upgrades placed by customers directly with Q-Chem before the end of December 2021.  (Please note:  This sale does not apply to reseller sales.)

Webinar 59: Restricted Active Space CI family of methods in Q-Chem

Did you miss our latest webinar, "Restricted Active Space CI family of methods in Q-Chem," presented by Dr. David Casanova of Donostia International Physics Center (DICP) on November 24th?  The video of this presentation has now been uploaded to our website.  Check it out here.

Call for Nominations: 2022 Nick Besley Award

We are now accepting nomination submissions for the 2022 Nick Besley Award. This award recognizes excellence in the development or application of new methods for computational spectroscopy in the Q-Chem open-teamware community project. The award, which is given annually, includes a certificate and a $500 prize. It commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to excited-state theory and methodology, with particular emphasis on the… Read More

Call for Nominations: 2022 Michael Wormit Award

We are now accepting nomination submissions for the 2022 Michael Wormit Award. This award recognizes excellence in the development of new methods and algorithms in the area of electronic structure, and implementation within the Q-Chem open teamware community project. The award, which is given annually, includes a certificate and $500 prize. It commemorates the contributions of Dr. Michael Wormit who is remembered for his state-of-the-art developments of many-body methods, for his leadership… Read More

Announcing, Q-Chem's Annual Fall Sale

It's the best time of the year to purchase a Q-Chem license! During our November Fall sales event, a 12% discount will be applied to all license orders and license upgrades placed by customers directly with Q-Chem before the end of November 2021.  (Please note:  This sale does not apply to Reseller sales.)

Webinar 58: Geometry optimizations and AIMD simulations of molecules under pressure

Did you miss our latest webinar, "Geometry optimizations and AIMD simulations of molecules under pressure, by Prof. Tim Neudecker (aka Tim Stauch) of University of Bremen, Germany? Now you can view it on our website here.

Webinar 57: Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons

Webinar 57, "Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons," presented by Prof. Eugene DePrince of Florida State University on September 30th is now available to view on our website.  Check it out here.

Webinar 56: Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?

Did you miss our webinar, "Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?" presented by Prof. Martin Head-Gordon?

The recording of this presentation can now be viewed here.

Hot Off The Press: The Q-Chem 5 Paper!

We are very pleased to announce that the Q-Chem 5 paper has officially been published! This paper covers all of the most recent advances in Q-Chem, including discussion of several new many-body methods, core-level spectroscopy modeling, the nuclear-electronic orbital method, energy decomposition analysis, parallelization, GPU speedup, and more. With over 100 contributors from all across the world, there's certainly a lot to explore.… Read More