2024 Nick Besley Award Webinar Now Available!

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 Webinar 76: Q-Cloud

Q-Chem is pleased to announce that our next webinar, which will focus on our new Q-Cloud product for running Q-Chem on AWS cloud infrastructure, will be to be presented by members of the Q-Chem team on Thursday, September 12, 2024. Register for the webinar here!

Computational chemists across the globe are increasingly using cloud computing resources to do their work, for a variety of reasons, including reduced… Read More

Q-Chem 6.2.1 Release

Q-Chem is pleased to introduce our latest release, Q-Chem 6.2.1. It includes several bugfixes and improvements to the recent 6.2 release. For a full list of updates, fixes, and resolved issues, please review the 6.2 changelog here.

Any of our customers who have purchased Q-Chem 6.2 can upgrade to 6.2.1 for free. Upgrade your copy of Q-Chem here!

If you haven't bought Q-Chem… Read More

Q-Chem 6 Webinar

The Q-Chem open-teamware project, like the field of quantum chemistry itself, has come a long way since 1993! Research groups across the globe use Q-Chem's code base to develop and pioneer new theoretical chemistry methods, and most of these developers choose to integrate their new methods back into the Q-Chem code for others to use in their own research endeavors. This webinar, given by the Q-Chem office, will highlight many of the cutting-edge features available in the Q-Chem 6 generation… Read More

Q-Chem Webinar 73: PBC Development In Q-Chem (Wormit Award)

The study of periodic systems has historically been dominated by plane wave basis sets, but the use of atom-centered Gaussian type orbitals (GTOs) is becoming increasingly common in the current computational landscape. Q-Chem has a wealth of GTO-based features developed over multiple decades, and the development of Q-Chem's PBC package (QCPBC) has allowed the application of a core set of these features to periodic systems. In this webinar, I will highlight the recent advancements of QCPBC,… Read More

Q-Chem 6.2 Is Now Available!

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

Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub

The webinar focused 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 computational… Read More

Register for the 2023 Q-Chem Developer Meeting!

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 6.1.1 Release

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

Call for Nominations: 2024 Nick Besley Award

Q-Chem is now accepting nominations for the 2024 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