Happy New Year: Q-Chem Year In Review (2025)

Q-Chem 6.4 is Now Available!

Q-Chem is pleased to announce the release of Q-Chem 6.4! Upgrade for new spectroscopy features (such as CVS-XCIS our new-and-improved ΔSCF driver), a new iterative CC-in-DFT embedding approach, two-step Cholesky decomposition for faster CC calculations, mixed-reference SF-DFT (MR-SF-DFT), stochastic RI-CC2, over fifteen new DFT methods, and more!

For a full list of new features and bugfixes, please review the official Q… Read More

Webinar 83: Coupled Cluster Developments in Q-Chem

Our latest webinar is now available for viewing! The webinar was presented on November 18 by Manisha, one of our Summer at Q-Chem interns. During the webinar, she discussed her recent exciting work with coupled cluster triples. The webinar recording is now available for viewing here!

Webinar 82: Constrained CASSCF and Tight-Binding Calculations in Q-Chem

Q-Chem is pleased to announce that our most recent webinar is now available for viewing! This webinar was presented by Xinchun Wu, one of our 2025 Summer at Q-Chem interns, on October 3, 2025. She presented on her recent work implementing constrained CASSCF and tight-binding calculations in Q-Chem. The webinar recording is available for viewing here.

Q-Chem 6.3.1 Is Now Available!

Q-Chem is pleased to introduce our latest release, Q-Chem 6.3.1. It includes several bugfixes and improvements to the recent 6.3 release! For a full list of updates, fixes, and resolved issues, please review the full 6.3 release log here.

Any of our customers who have purchased Q-Chem 6.3 already can upgrade to Q-Chem 6.3.1 for free! Don't forget that Q-Chem is also now available on… Read More

John Herbert Awarded Diversity Enhancement Faculty Award

Congratulations to Q-Chem developer and board member Prof. John Herbert on receiving the 2024-2025 Diversity Enhancement Faculty Award! The award recognizes the outstanding accomplishments of faculty at The Ohio State University College of Arts and Sciences whose research, teaching, and outreach efforts promote a culture of diversity, inclusivity, and equity. You can read the official… Read More

Upcoming Q-Chem User Workshop: Pittsburgh

Join us in Pittsburgh for our next Q-Chem User Workshop, happening on July 23 from 9:00 AM—1:00 PM. Register here!

This Q-Chem User Workshop will feature talks from Q-Chem team members, as well as hands-on demonstrations and exercises. Explore new features, hear from experts, and learn useful strategies for running fast, accurate ab initio quantum chemistry… Read More

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