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Fast, Accurate, Robust Quantum Chemistry

Q-Chem provides a vast library of state-of-the-art methods for modeling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, spectra, and more.

Fast, Accurate, Robust Quantum Chemistry

Q-Chem provides a vast library of state-of-the-art methods for modeling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, spectra, and more.

 

Recent Publication Highlights

Upcoming Q-Chem User Workshop: Pittsburgh

Aerial shot of Pittsburgh (photo credit: Tyler Rutherford, Unsplash)

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

Jonathan Fetherolf

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

Prof. Thomas Jagau standing in front of a podium receiving the 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

Justin Talbot

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

Upcoming Q-Chem User Workshop: Pittsburgh

Aerial shot of Pittsburgh (photo credit: Tyler Rutherford, Unsplash)

Join us in Pittsburgh for our next Q-Chem User Workshop, happening on July 23 from 9:00 AM—1:00 PMRegister… Read More

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

Jonathan Fetherolf

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.… Read More

Q-Chem Developer Thomas Jagau Receives CMOA Award

Prof. Thomas Jagau standing in front of a podium receiving the award

Congratulations to Q-Chem developer Prof. Thomas Jagau on receiving the Promising Scientist Prize of Centre de Mechanique Ondulatoire Appliquée at the… Read More

Justin Talbot — 2025 Besley Award Winner

Justin Talbot

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… Read More

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