Upcoming Webinar: Nuclear–Electronic Orbital ab initio Wave Function Methods in Q-Chem

Don't miss our next Q-Chem webinar, Nuclear–Electronic Orbital ab initio Wave Function Methods in Q-Chem, happening on July 17th at 10AM PDT. Register here!

Nuclear quantum effects such as zero-point energy and hydrogen tunneling play important roles in chemical and biological processes. The nuclear–electronic orbital (NEO) approach… Read More

Q-Chem Developer Thomas Jagau Receives CMOA Award

Congratulations to Q-Chem developer Prof. Thomas Jagau on receiving the Promising Scientist Prize of Centre de Mechanique Ondulatoire Appliquée at the QSCP-XXVI International Workshop in Paris, France!

Prof. Jagau is recognized for his ongoing contributions to the field of quantum chemistry, particularly his work with metastable states and development of novel methods for studying non-Hermitian quantum chemistry. Most of his… Read More

Justin Talbot — 2025 Besley Award Winner

The winner of the 2025 Nick Besley Award is Prof. Justin Talbot! The award committee is delighted to recognize him for his excellent contributions towards the computational vibrational spectroscopy of hydrated ions and the development of efficient methods for nonadiabatic dynamics simulations in Q-Chem.

Prof. Talbot earned his BS in physics and applied mathematics and his PhD in physical chemistry at the University of Utah, where he worked with Prof. Ryan Steele in applications and… Read More

Mathew Chow — 2025 Wormit Award Winner

The winner of the 2025 Michael Wormit Award is Mathew Chow! He is recognized for his outstanding work as a Q-Chem developer, particularly his work developing nuclear-electronic orbital (NEO) methods for studying nuclear quantum effects in molecular systems.

Mathew is currently pursuing a PhD in Prof. Sharon Hammes-Schiffer's group at Princeton University. He has made many valuable contributions to the NEO code in Q-Chem, including new implementations of multiscale approaches such as… Read More

Q-Chem Developers Elected To WATOC Board

Congratulations to Q-Chem developers Shirin Faraji, Roi Baer, and Andreas Dreuw on being elected to the board of the World Association of Theoretical and Computational Chemists (WATOC)! We are thrilled to have these researchers as part of our community and excited to see their ongoing contributions to the field of… Read More

Virtual Q-Chem User Workshop

Recordings from our recent Q-Chem User Workshop (held virtually on June 11, 2025) are now available! This free workshop, hosted in collaboration with the Virtual Winter School in Computational Chemistry and OMSF, provided an introduction to several basic features within the Q-Chem software package. It included several hands-on exercises using IQmol, Q-Chem's free molecule visualizer and job server.

Thanks to all of you for making this workshop a… 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