Q-Chem's Annual Sale is Here!

December 31, 2024
"12% off" in a wreath of leaves

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

December 16, 2024
Text reads: "2024 Q-Chem Developer Meeting, December 16 - 19th. Join us on Zoom! www.q-chem.com/news/2024-dev"

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.

Check out the tentative schedule here! Topics will include introductory materials for beginners (proper use of … Read More

John Herbert Elected ACS COMP Chair 2026

November 22, 2024
John Herbert

Congratulations to Q-Chem board member Prof. John Herbert on being selected as the Chair 2026 (2025 Chair-elect) of the ACS COMP Division! This division serves a diverse community of chemists who are interested in a broad range of theoretical chemistry applications. They encourage education, mentorship, and career-building, and they support scientific communication, collaboration, and outreach among computational chemists. To learn … Read More

Q-Chem 6.2.2 Is Here!

November 21, 2024
Q-Chem 6.2 logo over a blue pixel background with molecules.

Q-Chem is pleased to introduce our latest release, Q-Chem 6.2.2. It includes several bugfixes and improvements to the recent 6.2 release, and an official version for Mac computers with Apple silicon is now available!

For a full list of updates, fixes, and resolved issues, please review the full 6.2 release log here. We also have a new release log that provides significantly more details on default and printing changes that may… Read More

Now Available: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy

October 24, 2024
Aniket Mandal

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

October 23, 2024
Ka Un Lao

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

October 13, 2024
Image showing IQmol interface on a laptop in front of a notebook

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.

For those who couldn't make it in person, Read More

Call For Nominations: 2025 Michael Wormit Award

October 9, 2024
Michael Wormit

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

Call for Nominations: 2025 Nick Besley Award

October 9, 2024
Nick Besley

Q-Chem is now accepting nominations for the 2025 Nick Besley Award!

This annual award recognizes excellence in the development or application of new methods for computational spectroscopy in the Q-Chem open-teamware community project. It includes a certificate and a $500 prize, as well as an invitation to give a Q-Chem webinar on the recipient's work. The award commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to excited-state… Read More

2024 Nick Besley Award Webinar Now Available!

September 30, 2024
Kevin Carter-Fenk

Advancements in synchrotron and tabletop light sources have made the study of core-level photochemistry in the x-ray regime more accessible, providing unprecedented insights into the interplay of electronic and nuclear structure. While experimental technology bounds ahead, common computational methods such as time-dependent density functional theory (TDDFT) face significant challenges, particularly with x-ray absorption spectra (XAS), where errors can exceed 10 eV. Such substantial errors… Read More

Q-Chem's Annual Sale is Here!

December 31, 2024
"12% off" in a wreath of leaves

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

December 16, 2024
Text reads: "2024 Q-Chem Developer Meeting, December 16 - 19th. Join us on Zoom! www.q-chem.com/news/2024-dev"

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

John Herbert Elected ACS COMP Chair 2026

November 22, 2024
John Herbert

Congratulations to Q-Chem board member Prof. John Herbert on being selected as the Chair 2026 (2025 Chair-elect) of the ACS COMP Division!… Read More

Q-Chem 6.2.2 Is Here!

November 21, 2024
Q-Chem 6.2 logo over a blue pixel background with molecules.

Q-Chem is pleased to introduce our latest release, Q-Chem 6.2.2. It includes several bugfixes and improvements to the recent 6.2 release, and an official version for Mac computers with Apple… Read More

Now Available: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy

October 24, 2024
Aniket Mandal

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