Cutting-Edge Software Tools
for Modeling Molecular Systems
Q-Chem provides a vast library of easy-to-use tools and methods that allow chemists worldwide to quickly and accurately predict electronic and molecular structure, reactivities, spectra, and more.
Recent Publication Highlights
In this recent preprint, Q-Chem developers introduce a new method for modeling the XAS of open-shell systems! Their approach, included in the upcoming Q-Chem 6.4 release, yields semi-quantitative K-edge and pre-edge orbital splittings. https://t.co/N9Ed0YIlSs pic.twitter.com/y9kjNhlUtO
— Q-Chem (@QChemSoftware) November 5, 2025
Can energy decomposition analysis (EDA) be used for excited states? In this recent preprint, Q-Chem developers present an approach for using EDA with ROKS, which is used for single-electron excitations. https://t.co/iggvQ92g3C
— Q-Chem (@QChemSoftware) October 21, 2025
Try Q-Chem: https://t.co/DKMgNYqOMT pic.twitter.com/nDzRbTYaNq
In this recent paper, authors use Q-Chem's new heterogeneous PCM solvent model ("HetPCM") to resolve a long-standing question about the thermodynamic driving force that puts amphiphiles at the air/water interface. https://t.co/dzfp3RfstD
— Q-Chem (@QChemSoftware) October 23, 2025
Try Q-Chem today: https://t.co/DKMgNYqOMT pic.twitter.com/Em9GzzVH7U
Q-Chem 6.4 is Now Available! | |
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Q-Chem is pleased to announce the release of Q-Chem 6.4! Upgrade for new spectroscopy features (such as CVS-XCIS our new-and-improved ΔSCF driver), a new iterative CC-in-DFT embedding approach, two-step Cholesky decomposition for faster CC calculations, mixed-reference SF-DFT (MR-SF-DFT), stochastic RI-CC2, over fifteen new DFT methods, and more! For a full list of new features and bugfixes, please review the official Q… Read More |
Webinar 83: Coupled Cluster Developments in Q-Chem | |
| Our latest webinar is now available for viewing! The webinar was presented on November 18 by Manisha, one of our Summer at Q-Chem interns. During the webinar, she discussed her recent exciting work with coupled cluster triples. The webinar recording is now available for viewing here! |
Webinar 82: Constrained CASSCF and Tight-Binding Calculations in Q-Chem | |
| Q-Chem is pleased to announce that our most recent webinar is now available for viewing! This webinar was presented by Xinchun Wu, one of our 2025 Summer at Q-Chem interns, on October 3, 2025. She presented on her recent work implementing constrained CASSCF and tight-binding calculations in Q-Chem. The webinar recording is available for viewing here. |
Q-Chem 6.3.1 Is Now Available! | |
| Q-Chem is pleased to introduce our latest release, Q-Chem 6.3.1. It includes several bugfixes and improvements to the recent 6.3 release! For a full list of updates, fixes, and resolved issues, please review the full 6.3 release log here. Any of our customers who have purchased Q-Chem 6.3 already can upgrade to Q-Chem 6.3.1 for free! Don't forget that Q-Chem is also now available on… Read More |
Q-Chem 6.4 is Now Available! |
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Q-Chem is pleased to announce the release of Q-Chem 6.4! Upgrade for new spectroscopy features (such as CVS-XCIS our new-and-improved ΔSCF driver), a new iterative… Read More |
Webinar 83: Coupled Cluster Developments in Q-Chem |
|
Our latest webinar is now available for viewing! The webinar was presented on November 18 by Manisha, one of our Summer at Q-Chem interns. During the webinar, she discussed her recent exciting… Read More |
Webinar 82: Constrained CASSCF and Tight-Binding Calculations in Q-Chem |
|
Q-Chem is pleased to announce that our most recent webinar is now available for viewing! This webinar was presented by Xinchun Wu, one of our 2025 Summer at Q-Chem interns, on October 3, 2025. She… Read More |
Q-Chem 6.3.1 Is Now Available! |
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Q-Chem is pleased to introduce our latest release, Q-Chem 6.3.1. It includes several bugfixes and improvements to the recent 6.3 release! For a full list of updates, fixes, and resolved issues, … Read More |
