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 latest webinar, focusing on our new Q-Cloud product for running Q-Chem on AWS cloud infrastructure, was presented by members of the Q-Chem team on Thursday, September 12, 2024. The recording is now available for viewing here.

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