Q-Chem Newsletter: July 2026

Q-Chem News & Events

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.

Q-Chem 7 Webinar: Recording Available

Our Q-Chem 7 webinar event, presented by Prof. Martin Head-Gordon earlier this month, is now available. The recording is available for viewing 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!