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Q-Chem @qchemsoftware.bsky.social · 08/10/2026

Learn more about Q-Chem's periodic boundary conditions code by watching Joonho Lee's recent webinar about QCPBC, now available on YouTube: youtu.be/47c0PBjAtGk

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Q-Chem @qchemsoftware.bsky.social · 22/09/2026

Find out more about QC-PBC, our new GPW-based package for modeling materials, at this week's webinar by Joonho Lee. Register here: zoom.us/webinar/regi...

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Q-Chem @qchemsoftware.bsky.social · 09/09/2026

In this recent paper, authors study the effect of pendant anionic substituents on the redox properties of ruthenium catalysts for water oxidation. They use Q-Chem's DFT and analyze geometries and charge/spin population data using IQmol. doi.org/10.1021/acs....

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Q-Chem @qchemsoftware.bsky.social · 08/09/2026

New preprint: Spin-unrestricted linear-scaling double-hybrid #DFT! Here, authors generalize their earlier linear-scaling MP2 implementation to the spin-unrestricted case, enabling asymptotically linear-scaling DH-DFT for open shell and reactive molecules. doi.org/10.26434/che...

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Q-Chem @qchemsoftware.bsky.social · 28/08/2026

Don't forget: The new COACH #DFT functional is now available in Q-Chem 7! COACH is a new range-separated hybrid (RSH) meta-GGA functional that strikes a balance between simplicity, accuracy, and transferability. doi.org/10.48550/arX... Try it in Q-Chem 7: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 24/08/2026

New in Q-Chem 7: ECD with TDDFT! ECD enables studies of chiral molecules; Q-Chem's EOM-CC ECD can provide high-level benchmarks for medium-sized systems, while the new TDDFT implementation extends this capability to large systems. Try it in Q-Chem 7: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 17/08/2026

Did you miss last week's webinar on M-Chem, our new biomolecular modeling package? Not to worry; the recording has now been posted on our YouTube channel. Watch it here: youtu.be/2Aw2hcQCqz4

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Q-Chem @qchemsoftware.bsky.social · 14/08/2026

Check out this recent preprint, which uses the new #MP2 #EDA in Q-Chem 7 to characterize a variety of hydrogen, halogen, and tetrel bonds. doi.org/10.26434/che... Try correlated wavefunction EDA in Q-Chem 7: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 10/08/2026

Join us this Thursday at 11AM PDT for a webinar from developer Jagna Witek on M-Chem: Q-Chem's new module for biomolecular modeling! zoom.us/webinar/regi...

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Q-Chem @qchemsoftware.bsky.social · 10/08/2026

Can #AI be used to model X-ray spectra? In this preprint, researchers at LBNL present an agentic AI framework for automated first-principles X-ray spectroscopy modeling, using Q-Chem's ∆SCF as the molecular component for their back-end. doi.org/10.26434/che...

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Q-Chem @qchemsoftware.bsky.social · 07/08/2026

Q-Chem 7 features new super-fast #NMR code! It's up to 150x faster than previous versions when run in parallel, and includes #OpenMP and #MPI parallelization for vastly improved performance. Request a free trial of Q-Chem 7 to try it yourself: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 06/08/2026

In this recent preprint, authors probe the effects of pressure and solvation in intermolecular charge-transfer excitations using TD-DFT and ALMO-SGM in Q-Chem. #compchem #TDDFT Read the paper: doi.org/10.26434/che... Try Q-Chem today: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 30/07/2026

Did you miss Tuesday's webinar from Martin Head-Gordon on the latest developments in Q-Chem 7? Don't worry, we've got you covered—the recording is now available on our YouTube channel: youtu.be/5U7TDNGcpFU Request a free trial of Q-Chem 7 today: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 22/07/2026

SAPT vs. EDA: How do they compare, and could they find some common ground? Check out this new preprint for a side-by-side comparison of Q-Chem’s two popular energy decomposition analysis schemes: doi.org/10.26434/che... Try SAPT+MBD and ALMO-EDA in QC7: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 20/07/2026

Our upcoming Q-Chem 7 webinar has been rescheduled for July 28th! Join us as Prof. Martin Head-Gordon reviews some of the latest and greatest features in Q-Chem 7. Register here: zoom.us/webinar/regi... We hope to see you there!

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Q-Chem @qchemsoftware.bsky.social · 15/07/2026

Join us next week (July 21) for a webinar on the new features available in Q-Chem 7, our latest generational software release! Register today: zoom.us/webinar/regi...

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Q-Chem @qchemsoftware.bsky.social · 13/07/2026

New in Q-Chem 7: New CAP-DFT functionals! CAP-DFT, recently extended to GGA and derived hybrids, allows researchers to model energies and lifetimes of metastable molecular anions at an accuracy that rivals EOM-CC! doi.org/10.1021/acs.... Try Q-Chem 7: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 07/07/2026

Q-Chem 7 is here! Read about the latest features, including new DFT functionals, numerical sparsity speedups, faster NMR, MRSF-TDDF, and more: q-chem.com/explore/qc7/ Request a free, month-long demo of Q-Chem and QC-PBC, free of charge: q-chem.com/try/ #compchem

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Q-Chem @qchemsoftware.bsky.social · 25/06/2026

Last year, researchers developed regularized second-order perturbative (PT2) methods in QC-PBC for modeling solids. BW-s2 in particular provides accurate results for metals, semiconductors, and molecular crystals, and will be available in Q-Chem 7! pubs.acs.org/doi/10.1021/...

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Q-Chem @qchemsoftware.bsky.social · 22/06/2026

One of the things we're most excited about in Q-Chem 7 is QC-PBC: A new module that uses a GTO basis for modeling periodic systems. Highlights include fast hybrid DFT; CC and MP2; analytic derivatives; excited states; solvation; and EDA. Pre-order today: q-chem.com/purchase/

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Q-Chem @qchemsoftware.bsky.social · 15/06/2026

New in Q-Chem 7: Faster CC2 and CCSD with THC-sRI! Q-Chem developers recently combined their existing sRI framework in Q-Chem with tensor hypercontraction (THC) to provide accurate energy derivatives. arxiv.org/html/2509.06... Preorder Q-Chem 7: q-chem.com/purchase/

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Q-Chem @qchemsoftware.bsky.social · 12/06/2026

Q-Chem 7 includes many improvements to CC2: * Large speedups for RI-CC2 ground state * CC2 and RI-CC2 Dyson orbitals for EA, IP, EE-EA, and EE-IP * RI-CC2 and sRI-CC2 oscillator strengths (read their paper: arxiv.org/html/2509.06...) Pre-order Q-Chem 7! q-chem.com/purchase/

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Q-Chem @qchemsoftware.bsky.social · 27/05/2026

Q-Chem offers state-of-the-art tools for handling electron correlation, such as MP2 and CC methods; the Q-Chem 6 generation has included new correlated methods like EOM-CCSDT, BW-s2, TDDFT/TDA-SOC, and MRSF-TDDFT. Stay tuned as we highlight recent and upcoming features!

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Q-Chem @qchemsoftware.bsky.social · 25/05/2026

Researchers recently probed the origins of homochirality in biological systems and found that electron spin may be the key. Their conclusions are supported by EOM-EA-CCSD and Breit-Pauli SOC calculations in Q-Chem. iopenshell.usc.edu/pubs/pdf/sci... Try Q-Chem: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 22/05/2026

New in Q-Chem 7: Excited-state analysis based on Earth Mover's Distance (EMD)! This provides a new quantitative metric for characterizing charge-transfer in excitations. Read the paper from the developers: doi.org/10.1021/acs.... Pre-order Q-Chem 7: q-chem.com/purchase/

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Q-Chem @qchemsoftware.bsky.social · 20/05/2026

Q-Chem's Δ-ALMO(MSDFT2) combines ΔSCF with ALMO to generate diabatic states, then uses MSDFT2 to obtain their couplings with charge-transfer states. Here, developers test Δ-ALMO(MSDFT2) on systems ranging from singlet fission to DNA repair: doi.org/10.1063/5.00...

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Q-Chem @qchemsoftware.bsky.social · 15/05/2026

Q-Chem 6.3 has new charge-transfer metrics for TDDFT, helping researchers identify orbitals most likely to participate in charge-transfer-to-solvent (CTTS) excitations, with applications to solution-phase chromophores. doi.org/10.1021/acs.... Try Q-Chem: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 11/05/2026

Q-Chem provides a wave-function analysis toolkit (libwfa) that enables visualization of excited states, automatic assignment of properties, and deeper insight into the underlying physics. QC6 has included several new additions, including CT metrics for TDDFT and Δ-ALMO(MSDFT2).

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Q-Chem @qchemsoftware.bsky.social · 29/04/2026

Q-Chem's energy decomposition analysis (EDA) tools have seen many improvements in QC6, including POL and NOCV analysis and force decomposition analysis. We're excited to have new EDA features in our upcoming 7.0 release! Learn more about EDA in Q-Chem: manual.q-chem.com/latest/Ch12....

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Q-Chem @qchemsoftware.bsky.social · 17/04/2026

Core-level spectra reveal a lot about valence virtual orbitals, especially for open-shell systems, but current methods often suffer from spin contamination. CVS-XCIS resolves the spin contamination issue, enabling accurate calculations for these systems. youtube.com/watch?v=PN-L...

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Q-Chem @qchemsoftware.bsky.social · 15/04/2026

Q-Chem provides one of the most extensive libraries for computational #spectroscopy, including: IR, UV-Vis, and vibronic spectra; X-ray spectra; restricted and unrestricted VCD; and more. Follow along this week as we discuss the latest spectroscopy developments in Q-Chem!

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Q-Chem @qchemsoftware.bsky.social · 15/04/2026

Join us on April 23 at 11AM PDT for a webinar from Juan E. Arias Martinez on his new ΔSCF (OO-DFT) interface in Q-Chem! It's easier to use and includes crucial analysis tools; he will also discuss how he has used it to study charge-transfer excitations. zoom.us/webinar/regi...

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Q-Chem @qchemsoftware.bsky.social · 10/04/2026

Q-Chem developers published a new numerical sparsity approach to local correlation for MP2; it scales competitively with (sometimes better than!) DLPNO-MP2 and will be extended to double-hybrid #DFT in QC7, providing speedup and better accuracy. doi.org/10.1021/acs....

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Q-Chem @qchemsoftware.bsky.social · 08/04/2026

An example of Q-Chem's #DFT in action: Authors used Q-Chem for a large benchmark study on RDB7, a large, diverse dataset containing chemical kinetics data for 11,926 reactions. Their work establishes best practices for DFT studies of reaction kinetics. doi.org/10.1039/D5CP...

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Q-Chem @qchemsoftware.bsky.social · 06/04/2026

The new COACH #DFT functional (developed by Liang and Head-Gordon) provides improved transferability and accuracy over existing RSH meta-GGAs, like ωB97M-V, for a wide variety of systems. Read more: arxiv.org/pdf/2603.23466 COACH will be available in Q-Chem 7, coming June 2026!

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Q-Chem @qchemsoftware.bsky.social · 01/04/2026

As any computational chemist who uses #DFT knows, converging SCF can be tricky. Q-Chem's “Robust SCF” algorithm provides a black-box approach that automatically detects common convergence issues and makes the appropriate corrections. Read more here: manual.q-chem.com/6.4/sub_scf_...

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Q-Chem @qchemsoftware.bsky.social · 30/03/2026

Density functional theory is an essential method in any #compchem toolkit. Popular and general-purpose, it allows researchers to study electronic structure, predict geometries, model spectra, and much more. Follow along this week as we talk about #DFT in Q-Chem!

Text reads: "On the road to Q-Chem 7. Key Feature of the Week: Density Functional Theory. Use our vast library of functionals to model ground and excited states; Get faster results with optimized integral algorithms, RI, and great parallel performance; Improve convergence with new features like “Robust SCF”"

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Q-Chem @qchemsoftware.bsky.social · 25/03/2026

In this recent paper, authors use Q-Chem's DFT alongside experiment to show that metal ions can be used as EWGs and establish a quantitative foundation for Hammett-like parameters for metal ions. doi.org/10.1021/acs.... Try Q-Chem: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 18/03/2026

Join us on 3/26 for our a Q-Chem webinar from Anthuan Pérez (Universität des Saarlandes)! He will be discussing his recent work with projection-based CC-in-DFT methods in Q-Chem, which he uses to model static polarizabilities of solvated organic molecules. zoom.us/webinar/regi...

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Q-Chem @qchemsoftware.bsky.social · 02/03/2026

Congratulations to researchers at CSU Fullerton on their recent paper! They develop descriptors for photoacidity and photobasicity; they use several Q-Chem capabilities (including DFT and libwfa) in their work. doi.org/10.1021/acs.... Try Q-Chem today: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 27/02/2026

Check out this recent preprint! Authors present benchmarks of several SF-TDDFT variants and assess the efficacy of each for modeling strongly correlated systems. They use Q-Chem's SF and SA-SF. doi.org/10.26434/che... #compchem #DFT Try Q-Chem: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 24/02/2026

In this recent paper, authors introduce a new geometrical descriptor for covalency. They use Q-Chem's EDA, a well-established descriptor for covalency, as a point of comparison for their new metric. doi.org/10.1039/D5DT... Try EDA in Q-Chem: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 20/02/2026

In this recent work, authors study the interplay of several factors in the stability of cyclacenes, using Q-Chem's TAO-DFT to accurately capture the strong correlation. doi.org/10.1002/jcc.... Try TAO-DFT in Q-Chem 6.4: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 17/02/2026

In this recent preprint, Q-Chem developers use Q-Chem as the back-end driver for open-source code Fragme∩t to do large-scale fragment-based predictions of protein-ligand interactions! Read more here: chemrxiv.org/doi/full/10.... Try Q-Chem: q-chem.com/try/

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Q-Chem @qchemsoftware.bsky.social · 05/02/2026

The videos from the Q-Chem workshops last week at the Virtual Winter School on #CompChem are posted! If you missed us, you can watch the talks and work through the exercises here: winterschool.cc/program/day-...

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Q-Chem @qchemsoftware.bsky.social · 28/01/2026

2026 Nick Besley and Michael Wormit Award nominations are due this week! If you know someone who develops in Q-Chem or works with computational spectroscopy methods, please consider nominating them. Wormit Award: q-chem.com/about/wormit/ Besley Award: q-chem.com/about/besley/

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Q-Chem @qchemsoftware.bsky.social · 23/01/2026

Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc #compchem

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Q-Chem @qchemsoftware.bsky.social · 21/01/2026

Don't forget about the upcoming Q-Chem webinar from Avik Ojha; he will discuss his recent work implementing X-ray spectroscopy features in Q-Chem (including XCIS-CVS, which is now available now in Q-Chem 6.4)! Register here: zoom.us/webinar/regi...

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Q-Chem @qchemsoftware.bsky.social · 13/01/2026

Don't miss next week's webinar from Q-Chem developer Avik Ojha (OSU), who will be talking about his recent CVS-XCIS implementation in Q-Chem for X-ray spectroscopy modeling. Read the abstract and register here: zoom.us/webinar/regi...

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Q-Chem @qchemsoftware.bsky.social · 05/01/2026

Happy New Year! As we enter 2026, we want to celebrate the accomplishments of the Q-Chem community over the past year. Check out our 2025 Year In Review publications list: q-chem.com/news/2025-qc... Thanks to all of our users and developers for making Q-Chem possible! ✨💫

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