Upcoming Virtual Q-Chem User Workshop

Mark your calendars! A Q-Chem User Workshop will be happening virtually on June 11, 2025, from 8AM to 11AM Pacific time. This free workshop will provide an introduction to several basic features within the Q-Chem software package, and will include several hands-on exercises using IQmol, Q-Chem's free molecule visualizer and job server. We are excited to be hosting this in collaboration with the Virtual Winter School in Computational Chemistry and OMSF!… Read More

Q-Chem 6.3 Is Now Available!

Q-Chem is pleased to announce the release of Q-Chem 6.3! New features include new analysis tools; new methods for open-shell species, high-accuracy calculations, and inclusion of solvent and environmental effects; a sophisticated new "robust SCF" procedure; and many other features and performance improvements. For a full list of new features and bugfixes, please review the official Q-Chem 6.3 release log here.

Users… Read More

2025 Q-Chem User Workshop (May 22)

Join us in Tokyo for our first 2025 Q-Chem User Workshop, happening on May 22 from 1:30—5:00 PM. Register here!

This Q-Chem User Workshop will feature talks from Q-Chem board members Anna Krylov and Martin Head-Gordon, as well as hands-on demonstrations and exercises. Explore new features, hear from experts, and learn practical strategies for running fast, accurate ab… Read More

Q-Chem President Anna Krylov Elected To American Academy of Arts & Sciences

Congratulations to Q-Chem President Anna Krylov on being elected to the American Academy of Arts & Sciences!

The Academy, founded in 1780 during the American Revolution by several Founding Fathers of the United States, is an honorary society that recognizes excellence, collaboration, and good leadership across a broad variety of disciplines. Anna is recognized for her phenomenal work in theoretical and computational chemistry, including spin-flip and developments in methods for… Read More

Q-Chem Webinar 78: Broken Bond Orbitals (BBOs)

Q-Chem is pleased to announce that our most recent webinar is now available for viewing! This webinar, which focused on the nature of the molecular bond and the new Broken Bond Orbital (BBO) implementation in Q-Chem, was presented by Alistair Sterling (UT Dallas). The webinar recording is available for viewing here.

The chemical bond is the cornerstone of chemistry, providing a conceptual framework to understand and predict the behavior of molecules in… Read More

Q-Cloud Is Now Available!

Q-Chem is pleased to announce the release of Q-Cloud! Q-Cloud is a new product that allows users to run Q-Chem on AWS cloud computing architecture. Cloud computing offers many benefits over traditional computing models, including flexible resource scaling; reduced infrastructure, support, and maintenance costs; ongoing access to the most cutting-edge technology; and improved energy efficiency.

You can lean more about the benefits and… Read More

Q-Chem 2024 Developer Highlights

2024 Q-Chem Developer Workshop

The 2024 Q-Chem Developer Workshop took place virtually from December 16—19th, in half-day-long sessions. This free workshop was open to all Q-Chem developers regardless of experience, and provided an introduction to developing in Q-Chem.

Topics included introductory materials for beginners (proper use of debuggers, tips for troubleshooting compilation errors, and the Q-Chem development cycle), as well as materials for more advanced developers (how… Read More

John Herbert Elected ACS COMP Chair 2026

Congratulations to Q-Chem board member Prof. John Herbert on being selected as the Chair 2026 (2025 Chair-elect) of the ACS COMP Division! This division serves a diverse community of chemists who are interested in a broad range of theoretical chemistry applications. They encourage education, mentorship, and career-building, and they support scientific communication, collaboration, and outreach among computational chemists. To learn … Read More

Q-Chem 6.2.2 Is Here!

Q-Chem is pleased to introduce our latest release, Q-Chem 6.2.2. It includes several bugfixes and improvements to the recent 6.2 release, and an official version for Mac computers with Apple silicon is now available!

For a full list of updates, fixes, and resolved issues, please review the full 6.2 release log here. We also have a new release log that provides significantly more details on default and printing changes that may… Read More