Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

September 7, 2022
Computer surrounded by molecules

Local vibrational mode theory is a useful tool for characterizing chemical bonding and weak chemical interactions, and the open-source program LModeA can help! It’s designed to work with quantum chemistry packages, like Q-Chem, as well as measured spectra, to help lend insight to chemical systems from their vibrational spectra. Q-Chem Webinar 66, presented by Elfi Kraka and Marek Friendorf, covers not only the underlying theory that drives these methods, but also demonstrations of… Read More

Q-Chem 6.0.1 Is Released

August 24, 2022
Q-Chem 6.0 Logo

Q-Chem is pleased to introduce our latest release, Q-Chem 6.0.1. It includes several bugfixes and improvements to the recent 6.0 release. For a full list of updates, fixes, and resolved issues, please please review the 6.0 changelog here..

Any of our customers who have purchased Q-Chem 6.0 can upgrade to 6.0.1 for free. Upgrade your copy of Q-Chem here!

If you haven't bought 6.0 yet, why not give it a test run?… Read More

Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem

August 11, 2022
Thomas Jagau in front of a chalkboard

Most quantum chemistry methods assume that all electrons remain bound to the nuclei, but how do we accurately model situations where this isn't the case? The answer can be found in non-Hermitian quantum chemistry. Interested in learning more? Check out Q-Chem Webinar 65, presented by Thomas Jagau of KU Leuven on August 25, 2022, which is now available for viewing here.

Q-Chem Welcomes Two New Board Members

August 3, 2022
New Q-Chem board members Joonho Lee and Yuezhi Mao

We are delighted to welcome two new members to the Q-Chem board, Dr. Yuezhi Mao and Dr. Joonho Lee. Yuezhi and Joonho are well-known to the Q-Chem developer community for their extensive contributions to Q-Chem code and infrastructure, which were recognized by the 2020 and 2019 Michael Wormit Awards.

Yuezhi received his B.Sc. in Materials Chemistry from Peking University in 2012, then moved to Berkeley to study with… Read More

Q-Chem 6.0 Has Been Released!

July 1, 2022
Introducing Q-Chem 6.0

Q-Chem is pleased to introduce our latest release, Q-Chem 6.0. Its improved performance means that your computational work will run more efficiently so you can be more productive. Check out the new features and consider upgrading today!

Webinar 64: Q-Chem 6 - Dawn of the Next Generation

June 20, 2022
Webinar 62: Q-Chem 6 - Dawn of the Next Generation

Did you miss our latest webinar, "Q-Chem 6 - Dawn of the Next Generation," presented on June 16, 2022 by Prof. Martin Head-Gordon of University of California, Berkeley?

The video of this presentation is now available to view. Check it out here.

Annual Q-Chem Award Symposium

June 14, 2022
Q-Chem Award Symposium Webinar Invitation Image

Video presentations are now available for viewing from the two award presentations by the 2022 Wormit Award Winner, Dr. Xintian Feng and by the 2022 Besley Award Winner, Florian Matz.

2022 Annual Q-Chem Awards Webinar Mini-Symposium was presented on June 9, 2022.

Presentations were given by Wormit award winner, Dr. Xintian Feng, "RI-DFT in QChem 6" and Besley award winner, Florian Matz,… Read More

Q-Chem Developer Joonho Lee Appointed as Assistant Professor at Harvard University

May 25, 2022

Congratulations to Q-Chem developer Joonho Lee on his appointment as an Assistant Professor in the Department of Chemistry and Chemical Biology at Harvard University! Joonho has made many significant contributions to Q-Chem over the years, including orbital-optimized MP2 methods, CCVB-SD methods for handling strong correlation, and periodic DFT. He has also done significant work to make Q-Chem's core infrastructure more modular and easy to use for other developers.

The Lee research… Read More

Florian Matz - Winner of the 2022 Nick Besley Award

May 3, 2022

Congratulations to the winner of the 2022 Nick Besley Award, Florian Matz! Florian, together with his Ph.D. advisor Prof. Thomas-C Jagau, presented a completely novel computational protocol to evaluate Auger decay rates in atoms and molecules, based on Complex Basis Functions (CBF) method combined with coupled-cluster (CC) and equation-of-motion (EOM) wave functions. This new methodology comes with multiple practical advantages, including access to partial decay… Read More

Xintian Feng - Winner of the 2022 Michael Wormit Award

May 3, 2022

Congratulations to Dr. Xintian Feng, winner of the 2022 Michael Wormit Award! Xintian has been responsible for most of Q-Chem’s DFT and TDDFT performance improvements over the past several years. One part of this effort was building efficient code for RI-based DFT at the level of energies, gradients and frequencies. His code was carefully optimized to yield very good parallel performance. His improvements to the parallel performance of the OccRIK algorithm have… Read More

Q-Chem Webinar 69: ADC for Electron Detachment and Attachment (Wormit Award)

June 19, 2023
Image of Adrian Dempwolff

Quantum-chemical methods based on Algebraic Diagrammatic Construction (ADC) theory have been around for more than 40 years.  They are based on perturbation theory and have served as a basis for a… Read More

Q-Chem Webinar 68: Orbital optimized density functional theory for core-level excited states and applications to molecular symmetry breaking

May 11, 2023
CM1 experiment vs theory heat graphs, showing energy vs time

Electronic excited states with singly occupied inner shells are challenging to model with traditional linear response methods like time… Read More

Q-Chem Developer Felix Plasser Awarded EuChemS Walter Thiel Award

April 2, 2023
Image of Felix Plasser

Congratulations to Q-Chem developer Felix Plasser, who has been awarded the EuChemS Walter Thiel Award in Computational and Theoretical Chemistry! This award is recognizes the exemplary scientific… Read More

Q-Chem Developer Thomas Jagau Awarded 2023 Dirac Award

February 16, 2023
Thomas Jagau standing in front of a chalkboard.

Q-Chem is very pleased to congratulate Thomas Jagau on his receipt of the prestigious 2023 Dirac Medal! The Dirac Medal is awarded annually to an… Read More

Q-Chem Developer Debashree Ghosh Awarded 2022 Walter Kohn Prize

December 15, 2022
Photo of Prof. Debashree Ghosh

Q-Chem is pleased to congratulate Debashree Ghosh on being awarded the 2022 Walter Kohn Prize! She is recognized… Read More