Florian Matz - Winner of the 2022 Nick Besley Award

Congratulations to the winner of the 2022 Nick Besley Award, Florian Matz! Florian, together with his Ph.D. advisor Prof. Thomas-C Jagau, presented a completely novel computational protocol to evaluate Auger decay rates in atoms and molecules, based on Complex Basis Functions (CBF) method combined with coupled-cluster (CC) and equation-of-motion (EOM) wave functions. This new methodology comes with multiple practical advantages, including access to partial decay… Read More

Xintian Feng - Winner of the 2022 Michael Wormit Award

Congratulations to Dr. Xintian Feng, winner of the 2022 Michael Wormit Award! Xintian has been responsible for most of Q-Chem’s DFT and TDDFT performance improvements over the past several years. One part of this effort was building efficient code for RI-based DFT at the level of energies, gradients and frequencies. His code was carefully optimized to yield very good parallel performance. His improvements to the parallel performance of the OccRIK algorithm have… Read More

Q-Chem Webinar 61: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets

Did you miss Q-Chem's latest webinar, "Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets," presented by Dr. Maristella Alessio on March 31, 2022? You can now check out the presentation by clicking here.

Spring QMP Sale -- Order Now to Beat the Price Increase

Purchase Q-Chem 5.4 today, and get Q-Chem 6.0 at our current prices:   Our current promotion allows customers to Purchase Q-Chem 5.4 and get free QMP for three months to include the upgrade to Version 6.0. Purchase a license now with QMP, and get the upgrade to Version 6.0 plus the upgrade to Version 6.1!

Q-Chem President is Awarded the 2022 Associates Award for Creativity in Research and Scholarship

Congratulations to Q-Chem President Anna Krylov on receiving the 2022 Associates Award for Creativity in Research and Scholarship from University of Southern California.  Anna has been chosen to receive this award which is the highest honor the University of Southern California faculty awards to its own members for their intellectual achievements.

Congratulations, Anna!

Webinar 60: Orbital Optimized Density Functional Theory for Electronic Excited States

Did you miss Q-Chem's latest webinar, "Orbital Optimized Density Functional Theory for Electronic Excited States," presented by Diptarka Hait of University of California at Berkeley? You can now check out the presentation by clicking here.

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