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 61: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets

March 31, 2022

Did you miss Q-Chem's latest webinar, "Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets," presented by Dr. Maristella Alessio on March 31, 2022? You can now check out the presentation by clicking here.

Spring QMP Sale -- Order Now to Beat the Price Increase

March 21, 2022
QC6.0 square image

Purchase Q-Chem 5.4 today, and get Q-Chem 6.0 at our current prices:   Our current promotion allows customers to Purchase Q-Chem 5.4 and get free QMP for three months to include the upgrade to Version 6.0. Purchase a license now with QMP, and get the upgrade to Version 6.0 plus the upgrade to Version 6.1!

Q-Chem President is Awarded the 2022 Associates Award for Creativity in Research and Scholarship

February 9, 2022
Prof. Anna Krylov

Congratulations to Q-Chem President Anna Krylov on receiving the 2022 Associates Award for Creativity in Research and Scholarship from University of Southern California.  Anna has been chosen to receive this award which is the highest honor the University of Southern California faculty awards to its own members for their intellectual achievements.

Congratulations, Anna!

Call For Nominations: 2023 Nick Besley Award

October 17, 2022

We are now accepting nomination submissions for the 2023 Nick Besley Award. This award was established to recognize excellence in the development or application of new methods for computational… Read More

Q-Chem Webinar 67: Projection-based Quantum Mechanical Embedding Methods in Q-Chem

October 13, 2022

Modeling of the environment plays an essential role in computational studies of chemical processes in realistic condensed-phase systems. Projection-based embedding theory provides a robust and… Read More

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… 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,… 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… Read More