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
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
Webinar 87: Improvements in the OO-DFT User Interface | |
| Join us on April 23rd at 11AM PDT for a talk from Juan E. Arias Martinez on his recent work creating a new OO-DFT interface in Q-Chem! 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. … 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! The recording is now available on our YouTube channel… Read More |
Q-Chem Newsletter: February 16, 2026 | |
| 2026 Virtual Winter School on Computational Chemistry: Recordings Available! Q-Chem was pleased to be one of the sponsors of the 2026 Virtual Winter School on Computational Chemistry! We also hosted not one but two Q-Chem workshops, with talks and hands-on exercises led by experts from the Q-Chem board and team. You can view the recordings and exercises from the workshop here. ⧉ Thank you to the… Read More |
Q-Chem Newsletter: January 26, 2026 | |
| Q-Chem News & EventsVirtual Winter School on Computational Chemistry Q-Chem is thrilled to be one of the sponsors for the 2026 Virtual Winter School on Computational Chemistry… Read More |
Webinar 87: Improvements in the OO-DFT User Interface |
|
Join us on April 23rd at 11AM PDT for a talk from Juan E. Arias Martinez on his recent work creating a new OO-DFT interface in Q-Chem! The new driver offers an easy-to-use, streamlined interface,… 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 |
Q-Chem Newsletter: February 16, 2026 |
|
2026 Virtual Winter School on Computational Chemistry: Recordings Available! Q-Chem was pleased to be one of the sponsors of the 2026 Virtual Winter School on… Read More |
Q-Chem Newsletter: January 26, 2026 |
|
Q-Chem News & EventsVirtual Winter School on Computational Chemistry Q-Chem is thrilled to be one of the sponsors for the … Read More |
