Fast, Accurate, Robust Quantum Chemistry
Q-Chem provides a vast library of state-of-the-art methods for modeling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, spectra, and more.
Cutting-Edge Software Tools
for Modeling Molecular Systems
Q-Chem provides a vast library of easy-to-use tools and methods that allow chemists worldwide to quickly and accurately predict electronic and molecular structure, reactivities, spectra, and more.
Recent Publication Highlights
Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: https://t.co/WmJ0EUG90C pic.twitter.com/Uk3MoXdh1b
— Q-Chem (@QChemSoftware) January 23, 2026
Congratulations to Q-Chem developers from DIPC on their recent publication, in which they benchmark the accuracy of second-order perturbative corrections to RAS-CI for valence excitations in organic molecules. https://t.co/OWIghSaDgb
— Q-Chem (@QChemSoftware) December 30, 2025
Try Q-Chem 6.4: https://t.co/1xfgbi0sOu pic.twitter.com/lqGUtFFhIi
In this recent JCP paper, authors use AIMD to study field-induced fragmentation of ionic liquid, aiding in the design of better thrusters for nanosatellites. https://t.co/FBfWcQViiQ
— Q-Chem (@QChemSoftware) January 2, 2026
Many calculations in this paper were performed using Q-Cloud! Learn more: https://t.co/jukKTA2a3Q pic.twitter.com/05q8EW1Vgo
Call for Nominations: 2026 Nick Besley Award | |
| We are now accepting nomination submissions for the 2026 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 |
Happy New Year: Q-Chem Year In Review (2025) | |
| Happy New Year from Q-Chem! As we welcome 2026, we wanted to take a moment to celebrate what Q-Chem users and developers have accomplished over the past year, including: Over 1,000 publications and preprints citing Q-Chem; 2,129 commits to the Q-Chem code base (172 merges to trunk); and more than 50 new cutting-edge features contributed to Q-Chem by developers! We have compiled a list below highlighting some developer publications and preprints from 2025… Read More |
Q-Chem 6.4 is Now Available! | |
|
Q-Chem is pleased to announce the release of Q-Chem 6.4! Upgrade for new spectroscopy features (such as CVS-XCIS our new-and-improved ΔSCF driver), a new iterative CC-in-DFT embedding approach, two-step Cholesky decomposition for faster CC calculations, mixed-reference SF-DFT (MR-SF-DFT), stochastic RI-CC2, over fifteen new DFT methods, and more! For a full list of new features and bugfixes, please review the official Q… Read More |
Webinar 83: Coupled Cluster Developments in Q-Chem | |
| Our latest webinar is now available for viewing! The webinar was presented on November 18 by Manisha, one of our Summer at Q-Chem interns. During the webinar, she discussed her recent exciting work with coupled cluster triples. The webinar recording is now available for viewing here! |
Call for Nominations: 2026 Nick Besley Award |
|
We are now accepting nomination submissions for the 2026 Nick Besley Award. This award recognizes excellence in the development or application of new methods for computational spectroscopy in the… Read More |
Happy New Year: Q-Chem Year In Review (2025) |
|
Happy New Year from Q-Chem! As we welcome 2026, we wanted to take a moment to celebrate what Q-Chem users and developers have accomplished over the past year,… Read More |
Q-Chem 6.4 is Now Available! |
|
|
Q-Chem is pleased to announce the release of Q-Chem 6.4! Upgrade for new spectroscopy features (such as CVS-XCIS our new-and-improved ΔSCF driver), a new iterative… Read More |
Webinar 83: Coupled Cluster Developments in Q-Chem |
|
Our latest webinar is now available for viewing! The webinar was presented on November 18 by Manisha, one of our Summer at Q-Chem interns. During the webinar, she discussed her recent exciting… Read More |
