Q-Chem

Q-Chem Software for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and spectra.

Q-Chem, Inc., established in 1993, is a research and development of computational software company. Q-Chem brings commercial, academic and government scientists worldwide in pharmaceuticals, materials science, biochemistry and other fields a comprehensive ab initio quantum chemistry program to solve computational problems faster, more accurately and less expensively than they could otherwise. Its

capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods. Q-Chem tackles a wide range of problems in commercial, academic and government laboratories. Q-Chem also provides users with the highest level of technical support possible.

The new DFT/XCIS method for valence and core-level spectroscopy was released last year in Q-Chem 6.4, and soon it will b...
09/02/2026

The new DFT/XCIS method for valence and core-level spectroscopy was released last year in Q-Chem 6.4, and soon it will be available for open shell molecules as well! Check out this new preprint from developers, where they discuss their new implementation and apply it to accurately model spectra for a variety of open shell systems: https://doi.org/10.26434/chemrxiv.15008165/v1

Check out a webinar from the developer (Avik Ojha) here: https://youtu.be/PN-LyN2q3Vc
Try XCIS-CVS in Q-Chem 7: http://q-chem.com/try/

Don't forget: The new COACH functional is now available in Q-Chem 7! COACH is a new range-separated hybrid (RSH) meta-...
08/28/2026

Don't forget: The new COACH 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, making it ideal for a broad range of molecular systems.

Read the preprint here: https://doi.org/10.48550/arXiv.2603.23466
Try it in Q-Chem 7: https://q-chem.com/try/

In this recent JCTC paper, Q-Chem developers use wavenumber power scaling (WPS) to derive scaling factors for fundamenta...
08/26/2026

In this recent JCTC paper, Q-Chem developers use wavenumber power scaling (WPS) to derive scaling factors for fundamental harmonic vibrational frequencies and molecular thermodynamic corrections. They use Q-Chem to obtain geometries and frequencies with MP2, CCSD, and more than 40 different DFT functionals. https://doi.org/10.1021/acs.jctc.6c01138

Try Q-Chem 7 today: http://q-chem.com/try/

New in Q-Chem 7: ECD with TDDFT! ECD enables studies of chiral molecules; Q-Chem's EOM-CC ECD can provide high-level ben...
08/24/2026

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 yourself in Q-Chem 7: http://q-chem.com/try/

In this recent paper, authors study the low-lying ππ* excited states in five-membered ring heterocycles, approaching the...
08/21/2026

In this recent paper, authors study the low-lying ππ* excited states in five-membered ring heterocycles, approaching the problem from both MO and valence bond theory perspectives. https://doi.org/10.1021/acs.jpca.6c03644

They use Q-Chem's ADC(1), ADC(2), ADC(3), and TDDFT to model low-lying ππ* excited states in five-membered ring heterocycles, and they discuss some of the reasons why obtaining accurate results for these systems can be tricky or impossible even when using cutting-edge methods.

You can try TDDFT yourself with a free demo of Q-Chem 7: http://q-chem.com/try/

In this recent work, authors use a combined experimental and theoretical approach to study the structure and temperature...
08/19/2026

In this recent work, authors use a combined experimental and theoretical approach to study the structure and temperature of glycerol aerosols. They use Q-Chem for the electronic structure part, carrying out EA-TDDFT calculations to model the X-ray absorption spectra. https://doi.org/10.1039/d6cp03003c

Try Q-Chem 7 today: http://q-chem.com/try/

Did you miss last week's webinar on M-Chem, our new biomolecular modeling package? Not to worry; the recording has now b...
08/17/2026

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: https://youtu.be/2Aw2hcQCqz4

Check out this recent preprint, which uses the new MP2 EDA in Q-Chem 7 to characterize a variety of hydrogen, halogen, a...
08/14/2026

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.

Their analysis reveals interesting trends in the character of the various bond types; for example, charge-transfer stabilization is dominant in the solvent-stable halogen bond, while electrostatics, dispersion, and charge transfer are all important for the hydrogen bonds.

Read the paper: https://doi.org/10.26434/chemrxiv.15007238/v1
Try correlated wavefunction EDA in Q-Chem 7: http://q-chem.com/try/

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