Q-Chem's Annual Sale is Here!

The holidays are almost upon us, and you know what that means: It's time for Q-Chem's annual sale! Get a 12% discount on all license orders and license upgrades placed directly with Q-Chem (not through resellers) before December 31, 2024. Don't miss out on this chance to save on a copy of our latest release! Contact us for a quote today!

Now Available: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy

Our latest Q-Chem webinar (Webinar 77), which was presented by Aniket Mandal on October 24, is now available! You can view the archived recording of the webinar here.

Time-dependent density functional theory (TD-DFT) within a restricted excitation space is used as an efficient and reasonably accurate means to compute core-level spectra, using only a small subset of the occupied orbitals in what is known as the core/valence separation approximation. TD-DFT… Read More

Q-Chem Developer Ka Un Lao Wins ACS COMP Outstanding Junior Faculty Award

Congratulations to Q-Chem developer Prof. Ka Un Lao, of Virginia Commonwealth University, on being awarded the prestigious ACS COMP’s OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award! He is the first-ever recipient of all three ACS COMP awards (he also received the Excellent Graduate Student Award in 2015 and the Outstanding Postdoctoral Award in 2018).… Read More

2024 Fall Q-Chem Workshop

The 2024 Fall Q-Chem User Workshop took place in person on the morning of October 13th from 9AM to 1PM at Huanghai Hotel, before the beginning of the ISTCP conference in Qingdao, China. This free workshop provided an introduction to several basic features within the Q-Chem software package, and included several hands-on exercises using IQmol, Q-Chem's free molecule visualizer and job server.

For those who couldn't make it in person, … Read More

Call For Nominations: 2025 Michael Wormit Award

Q-Chem is now accepting nominations for the 2025 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 includes a certificate and $500 prize, as well as an invitation to present a special Q-Chem webinar on the recipient's work. It commemorates the contributions of Dr. Michael Wormit, who is remembered for his state-of-… Read More

Call for Nominations: 2025 Nick Besley Award

Q-Chem is now accepting nominations for the 2025 Nick Besley Award!

This annual award recognizes excellence in the development or application of new methods for computational spectroscopy in the Q-Chem open-teamware community project. It includes a certificate and a $500 prize, as well as an invitation to give a Q-Chem webinar on the recipient's work. The award commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to excited-state… Read More

2024 Nick Besley Award Webinar Now Available!

Advancements in synchrotron and tabletop light sources have made the study of core-level photochemistry in the x-ray regime more accessible, providing unprecedented insights into the interplay of electronic and nuclear structure. While experimental technology bounds ahead, common computational methods such as time-dependent density functional theory (TDDFT) face significant challenges, particularly with x-ray absorption spectra (XAS), where errors can exceed 10 eV. Such substantial errors… Read More

Q-Chem Webinar 76: Q-Cloud

Q-Chem is pleased to announce that our next webinar, which will focus on our new Q-Cloud product for running Q-Chem on AWS cloud infrastructure, will be to be presented by members of the Q-Chem team on Thursday, September 12, 2024. Register for the webinar here!

Computational chemists across the globe are increasingly using cloud computing resources to do their work, for a variety of reasons, including reduced… Read More

Q-Chem 6.2.1 Release

Q-Chem is pleased to introduce our latest release, Q-Chem 6.2.1. It includes several bugfixes and improvements to the recent 6.2 release. For a full list of updates, fixes, and resolved issues, please review the 6.2 changelog here.

Any of our customers who have purchased Q-Chem 6.2 can upgrade to 6.2.1 for free. Upgrade your copy of Q-Chem here!

If you haven't bought Q-Chem… Read More

Q-Chem 6 Webinar

The Q-Chem open-teamware project, like the field of quantum chemistry itself, has come a long way since 1993! Research groups across the globe use Q-Chem's code base to develop and pioneer new theoretical chemistry methods, and most of these developers choose to integrate their new methods back into the Q-Chem code for others to use in their own research endeavors. This webinar, given by the Q-Chem office, will highlight many of the cutting-edge features available in the Q-Chem 6 generation… Read More