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.
Upcoming Webinar: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy | |
Join us for our next Q-Chem webinar (Webinar 77), to be presented by Aniket Mandal on October 24! Aniket will discuss his recent work on the semi-empirical DFT/CIS implementation in Q-Chem, including a new parameterization designed for X-ray spectroscopy. Register for the webinar here. Time-dependent density functional theory (TD-DFT) within a restricted excitation space is used as an efficient and reasonably… 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. |
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 |
Upcoming Webinar: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy |
Join us for our next Q-Chem webinar (Webinar 77), to be presented by Aniket Mandal on October 24! Aniket will discuss his recent work on the semi-empirical DFT/CIS implementation in Q-Chem,… 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 |
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,… 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… Read More |