Fast, Accurate, Robust Quantum Chemistry
Q-Chem enables quick, accurate predictions of structure, reactivities, properties, spectra, and more for molecules and materials.
Fast, Robust Chemistry Simulations
Q-Chem enables quick, accurate predictions of structure, reactivities, properties, spectra, and more for molecules and materials.
Recent Publication Highlights
In this new paper, authors determine over sixty isomers of Z-Ala and study their spectroscopic signatures. They use Q-Chem for ab initio simulations with 144 DFT functionals, CCSD, and PT (RI-MP2, MOS-MP2, and MP2.5). https://t.co/FHN6fHboZa
— Q-Chem (@QChemSoftware) February 11, 2026
Try Q-Chem: https://t.co/DKMgNYqOMT pic.twitter.com/hSCNEvVAO8
The videos from the Q-Chem workshops last week at the Virtual Winter School on #CompChem are posted! If you missed us, you can watch the talks and work through the exercises here: https://t.co/900wAsY6qX pic.twitter.com/QgIyHL6tdP
— Q-Chem (@QChemSoftware) February 5, 2026
In this new preprint, Q-Chem developers introduce a new ωB97L-V double-hybrid functional which handles strong correlation well, modeling covalent bond dissociation properly and achieving sub-kcal/mol accuracy for the metal-organic reaction barrier heights. https://t.co/1OigKHqZcz pic.twitter.com/xDSenChxdk
— Q-Chem (@QChemSoftware) February 2, 2026
Q-Chem 7 Now Available! | |
| We are pleased to present our next major generational release, Q-Chem 7! It includes all of the performance and usability features you've come to expect from Q-Chem, along with a plethora of new features, including the COACH functional; linear-scaling MP2 and double-hybrid DFT; MPI-enabled NMR features; MRSF-TDDFT energies and properties; and much more! We are also excited to introduce QC-PBC, a new module for GTO-based ab initio materials modeling, available now! We will… Read More |
Q-Chem Newsletter: May 20, 2026 | |
| Q-Chem News & EventsWebinar Recording Now Available: OO-DFT Improvements The recording of our latest webinar from Juan E. Arias Martinez on his recent work creating a new OO-DFT interface in Q-Chem is now available. Watch it here! ⧉ The new driver offers an easy-to-use, streamlined interface, and includes many crucial analysis tools, and he discusses applications of his new… Read More |
Webinar 87: Improvements in the OO-DFT User Interface | |
| Did you miss our latest webinar from Juan E. Arias Martinez on the new OO-DFT interface in Q-Chem? Not to worry; you can now view it here! The new driver offers an easy-to-use, streamlined interface, and includes many crucial analysis tools. He will also discuss how he has used this new interface to study organic donor-acceptor charge-transfer excitations. |
Q-Chem Newsletter: April 7, 2026 | |
| Webinar Recording Available: CC-in-DFT Embedding Did you miss the recent talk from Anthuan Ferino Pérez on CC-in-DFT embedding? If so, not to worry! The recording is now available on our YouTube channel… Read More |
Q-Chem 7 Now Available! |
|
We are pleased to present our next major generational release, Q-Chem 7! It includes all of the performance and usability features you've come to expect from Q-Chem, along with a plethora of new… Read More |
Q-Chem Newsletter: May 20, 2026 |
|
Q-Chem News & EventsWebinar Recording Now Available: OO-DFT Improvements The recording of our latest webinar from Juan E. Arias Martinez on his recent work… Read More |
Webinar 87: Improvements in the OO-DFT User Interface |
|
Did you miss our latest webinar from Juan E. Arias Martinez on the new OO-DFT interface in Q-Chem? Not to worry; you can now view it here! The new driver… Read More |
Q-Chem Newsletter: April 7, 2026 |
|
Webinar Recording Available: CC-in-DFT Embedding Did you miss the recent talk from Anthuan Ferino Pérez on CC-in-DFT embedding? If so, not to worry! … Read More |
