Q-Chem is pleased to announce the release of Q-Chem 6.2. A wide variety of new features have been added, including new methods for modeling Auger decay, several new features related to X-ray spectroscopy (such as the DFT/CIS semi-empirical method), a variety of new NEO methods (including real-time NEO approaches, multistate NEO, SCS-RIMP2, and SOS-OOMP2), and many more! For a full list of new features and bugfixes, please … Read More

The webinar will focus on Xiaoliang's development of the open-source package QMhub, an interface for QM/MM simulations which is designed to work with Q-Chem, and will include a demonstration of how to use IQmol to study enzymatic reactions.

Quantum-mechanical/molecular-mechanical (QM/MM) free energy simulations have been shown to be a valuable tool to accurately model chemical processes in bimolecular systems. However, the high… Read More

We are pleased to announce that the 2023 Q-Chem Developer Meeting will be happening on December 17–18 at the University of California, Berkeley. This meeting will focus on providing a gentle introduction to the process of developing within Q-Chem, and will include lectures presented by the Q-Chem team and board members, tutorial sessions, and hands-on hackathon sessions. Lunch will be provided on both days, and a social hour will be happening on Sunday evening, for those who would like to… Read More

Q-Chem is pleased to introduce our latest release, Q-Chem 6.1.1. It includes several bugfixes and improvements to the recent 6.1 release. For a full list of updates, fixes, and resolved issues, please review the 6.1 changelog here.

Any of our customers who have purchased Q-Chem 6.1 can upgrade to 6.1.1 for free. Upgrade your copy of Q-Chem here!

If you haven't bought 6.1 yet… Read More