Q-Chem Newsletter: July 2026

Q-Chem News & Events

Q-Chem 7 Webinar: Recording Available

Did you miss the Q-Chem 7 webinar event earlier this week, presented by Prof. Martin Head-Gordon? If not, don't worry! The recording is available for viewing here.

Q-Chem 7 Is Here!

We are pleased to present our next major generational release, Q-Chem 7! It includes all of the performance and usability features you've come to expect from Q-Chem, along with a plethora of new features, including the COACH functional; linear-scaling MP2 and double-hybrid DFT; MPI-enabled NMR features; MRSF-TDDFT energies and properties; and much more!

Check out some of our highlighted features here.

Recent Highlights

Tutorial: QM/MM With Q-Chem and Amber

Interested in using Q-Chem's QM/MM interface with Amber? Check out our new tutorial (contributed by Yuezhi Mao), with clear step-by-step instructions using a chromophore–solvent system as a practical example. Read the tutorial here.

MBDrev: XSAPT+MBD With Machine Learning

Ab initio dispersion potentials based on physics-based functional forms with machine learning. ⧉ Corentin Villot, Ka Un Lao. J. Chem. Phys. 160, 184103 (2024)

Q-Chem 7 includes a new MBD dispersion model for XSAPT+MBD: MBDrev! This model has revised MBD parameters for SAPT based on machine learning applied to the SAPT10k data set. It can be used with (X)SAPT to account for non-dispersion contributions and provides better performance than the previous (X)SAPT+MBD approach, including for large systems with hundreds of atoms.

Energy Decomposition Methods with MP2

Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller–Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms. ⧉ Zhenling Wang, Kevin Ikeda, Hengyuan Shen, Matthias Loipersberger, Alexander Zech, Abdulrahman Aldossary, Teresa Head-Gordon, and Martin Head-Gordon. J. Chem. Theory Comput. (2025) 21 (3): 1163–1178.

Did you know that Q-Chem 7 includes an extension of energy decomposition analysis (EDA) to correlated methods? Second-generation EDA is now available for MP2, BW-s2, and κ-MP2! Check out the recent paper in JCTC.

Use it with our new linear-scaling MP2 algorithm (published here) to take full advantage of the cutting-edge performance improvements available in our latest release.

COACH Functional: Better-Than-Ever Hybrid DFT

Reaching for the performance limit of hybrid density functional theory for molecular chemistry. Jiashu Liang, Martin Head-Gordon. Preprint.

The COACH functional is now available in Q-Chem 7! COACH is a new range-separated hybrid (RSH) meta-GGA that is more accurate and transferable than the best existing RSH meta-GGAs, such as ωB97M-V, for a wide variety of systems.

Additional Publication Highlights

For the most up-to-date paper highlights, follow us on LinkedIn ⧉ , X ⧉ , or BlueSky ⧉ ! Want to see your recent paper or preprint featured on our social media posts or in our newsletter? Submit suggestions using our form here! ⧉