Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and spectra.
Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and spectra.
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! |
Register Now: 2024 Q-Chem Developer Workshop | |
| Registration for the 2024 Q-Chem Developer Workshop is now open! The workshop will be happening virtually from December 16—19th, in half-day-long sessions. This free workshop is open to all Q-Chem developers regardless of experience, and will provide an introduction to developing in Q-Chem. Topics will include introductory materials for beginners (proper use of debuggers, tips for troubleshooting compilation errors, and the Q-Chem development cycle… Read More |
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 |
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… Read More |
Register Now: 2024 Q-Chem Developer Workshop |
|
Registration for the 2024 Q-Chem Developer Workshop is now open! The workshop will be happening virtually from December 16—19th, in half-day-long sessions. This… Read More |
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.… 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… Read More |
