Q-Chem Developer Debashree Ghosh Awarded 2022 Walter Kohn Prize

Q-Chem is pleased to congratulate Debashree Ghosh on being awarded the 2022 Walter Kohn Prize! She is recognized for her groundbreaking achievements in applications and development of methods for strongly correlated materials and complex biological systems. Her ongoing research focuses on modeling photophysical processes, and her work has significantly advanced quantum chemists' ability to study these difficult… Read More

Q-Chem 6.0.2 Is Released

Q-Chem is pleased to introduce our latest release, Q-Chem 6.0.2. It includes several bugfixes and improvements to the recent 6.0 release. For a full list of updates, fixes, and resolved issues please review the 6.0 changelog here.

Any of our customers who have purchased Q-Chem 6.0 can upgrade to 6.0.2 for free. Upgrade your copy of Q-Chem here!

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

Q-Chem's 2022 Holiday Sale!

Happy holidays! This year, we're combining Q-Chem's traditional November and December sales events for double the holiday cheer! A 12% discount will be applied to all license orders and license upgrades placed directly with Q-Chem before the end of December 2022. (Please note: This sale does not apply to reseller sales.)

Contact us for a quote today!

Call For Nominations: 2023 Michael Wormit Awards

We are now accepting nomination submissions for the 2023 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, which is given annually, includes a certificate and $500 prize. It commemorates the contributions of Dr. Michael Wormit who is remembered for his state-of-the-art developments of many-body methods, for his leadership… Read More

Call For Nominations: 2023 Nick Besley Award

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 spectroscopy in the Q-Chem open-teamware community project. The award, which is given annually, includes a certificate and a $500 prize. It commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to electronic excited-state theory and methodology,… Read More

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

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 formally exact approach to incorporating the environment quantum mechanically. Q-Chem Webinar 67, presented by Yuezhi Mao, discusses the theory underlying his Q-Chem implementation of the DFT-in-DFT and WFT-in-DFT embedding schemes, the techniques available for the robust partition of occupied spaces… Read More

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

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

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

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

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