Fast, Accurate, Robust Quantum Chemistry
Q-Chem provides a vast library of state-of-the-art methods for modeling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, spectra, and more.
Fast, Accurate, Robust Quantum Chemistry
Q-Chem provides a vast library of state-of-the-art methods for modeling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, 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
Upcoming Webinar: Coupled Cluster Developments in Q-Chem | |
| Join us on November 18 at 9PM Pacific time for a webinar from Manisha, one of our Summer at Q-Chem interns! Manisha is a PhD scholar in Prashant Manohar's group at BITS Pilani. Click here to view the abstract and register for her webinar. |
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 |
John Herbert Awarded Diversity Enhancement Faculty Award | |
| Congratulations to Q-Chem developer and board member Prof. John Herbert on receiving the 2024-2025 Diversity Enhancement Faculty Award! The award recognizes the outstanding accomplishments of faculty at The Ohio State University College of Arts and Sciences whose research, teaching, and outreach efforts promote a culture of diversity, inclusivity, and equity. You can read the official… Read More |
Upcoming Webinar: Coupled Cluster Developments in Q-Chem |
|
Join us on November 18 at 9PM Pacific time for a webinar from Manisha, one of our Summer at Q-Chem interns! Manisha is a PhD scholar in Prashant Manohar's group at BITS Pilani.… 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! |
|
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 |
John Herbert Awarded Diversity Enhancement Faculty Award |
|
Congratulations to Q-Chem developer and board member Prof. John Herbert on receiving the 2024-2025 Diversity Enhancement Faculty Award! The award recognizes the outstanding accomplishments of… Read More |
