Q-Chem 5.4.1 was released on August 16, 2021. Update or request your license today!

Q-Chem 5.4

Facilitating Worldwide Scientific Breakthroughs

Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. Find out about Q-Chem’s features or try Q-Chem for free.

Video: A Quick Introduction to Q-Chem

Webinar 58: Geometry optimizations and AIMD simulations of molecules under pressure

Webinar 58 Representative Image

Q-Chem is pleased to announce our next webinar, "Geometry optimizations and AIMD simulations of molecules under pressure" to be presented by Prof. Tim Stauch of University of Bremen, Germany, on October 28th at 10 a.m. PDT.  You can find more information and register here.

We hope to see you there!

Webinar 57: Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons

Webinar 57 image

Webinar 57, "Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons," presented by Prof. Eugene DePrince of Florida State University on September 30th is now available to view on our website.  Check it out here.

Webinar 56: Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?

Molecular orbitals on ferrocene molecule

Did you miss our webinar, "Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?" presented by Prof. Martin Head-Gordon?

The recording of this presentation can now be viewed here.

Hot Off The Press: The Q-Chem 5 Paper!

We are very pleased to announce that the Q-Chem 5 paper has officially been published! This paper covers all of the most recent advances in Q-Chem, including discussion of several new many-body methods, core-level spectroscopy modeling, the nuclear-electronic orbital method, energy decomposition analysis, parallelization, GPU speedup, and more. With over 100 contributors from all across the world, there's certainly a lot to explore.… Read More

Webinar 58: Geometry optimizations and AIMD simulations of molecules under pressure

Webinar 58 Representative Image

Q-Chem is pleased to announce our next webinar, "Geometry optimizations and AIMD simulations of molecules under pressure" to be presented by Prof. Tim Stauch of University of Bremen, Germany, on… Read More

Webinar 57: Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons

Webinar 57 image

Webinar 57, "Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons," presented by Prof. Eugene DePrince of Florida State University on September 30th is now available to… Read More

Webinar 56: Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?

Molecular orbitals on ferrocene molecule

Did you miss our webinar, "Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?" presented by Prof. Martin Head-Gordon?

The recording of this… Read More

Hot Off The Press: The Q-Chem 5 Paper!

We are very pleased to announce that the Q-Chem 5 paper has officially been published! This paper covers all of the most recent advances in Q-Chem, including discussion of several new many-body… Read More

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