Publication by Q-Chem Developers: "Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Implementation"

November 15, 2020
Types of Auger effects

Congratulations to Wojciech Skomorowski and Anna I. Krylov on their new theory for calculating Auger decay rates using equation-of-motion coupled-cluster wave-functions, "Feshbach-Fano approach for the calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions: Theory and implementation"

Skomorowski, Wojciech; Krylov, Anna (2020): Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory… Read More

Yuezhi Mao - Winner of the 2020 Michael Wormit Award

July 1, 2020
Dr. Yuezhi Mao

Congratulations to the 2020 Michael Wormit Award winner, Yuezhi Mao.  Dr. Mao is recognized for his unparalleled work on Q-Chem's infrastructure, his commitment to code maintenance, his selfless assistance to other Q-Chem developers, as well as for his important technical contributions.

The Michael Wormit Award was established in 2016 to recognize excellence in the development of new methods and algorithms in electronic structure theory and the… Read More

Pavel Pokhilko - Winner of the 2020 Michael Wormit Award

July 1, 2020
Pavel Pokhilko

Congratulations to the 2020 Michael Wormit Award winner, Pavel Pokhilko. Dr. Pokhilko has made substantial contributions to the base Q-Chem code and has been actively engaged in the developer community.  He has helped less-experienced developers to navigate Q-Chem infrastructure and the ccman2 code in particular, including outside collaborations in the groups of Profs.… Read More

Introducing Q-Chem 5.3!

June 18, 2020
Q-Chem 5.3 logo

 

We are pleased to announced our latest release:  Q-Chem 5.3!  Its improved performance means that your computational work will run more efficiently so you can be more productive.

• Support for meta-GGA density functionals for TDDFT analytic forces and frequencies (with contributions by Narbe Mardirossian)
• Suite of tools for simulating X-ray spectroscopy (XPS, XAS, XES, and RIXS): delta-… Read More

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

August 24, 2021
Q-Chem 5.4 paper is out

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

Q-Chem 55: Special Webinar Event: Teaching with Q-Chem

August 18, 2021
Molecule

Did you miss our last webinar, "Special Webinar Event: Teaching with Q-Chem"? It is jam-packed with tips and useful tools that will help you to use Q-Chem in your classroom, and you can now view… Read More

Q-Chem 5.4.1 Has Been Released!

August 16, 2021
Q-Chem 5.4 logo over a cube-shaped lattice structure

Q-Chem is pleased to announce the release of Q-Chem 5.4.1! This provides many improvements to our most recent release, including some new features. A comprehensive list of improvements, resolved… Read More

Webinar 54: Computationally Efficient Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra

July 28, 2021
Vibronic Electronic and Resonant Raman Scattering Spectra

VIDEO IS COMING SOON!  Webinar 54:  "Computationally Efficient Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra," was presented on July 28th.

 

Webinar 53: Q-Force: Automated parametrization of QM-based force fields using Q-Chem

June 24, 2021
QMMM QForce Force Field Graph

Did you miss our last webinar, "Q-Force: Automated parametrization of QM-based force fields using Q-Chem," presented by Dr. Selim Sami on June 24th?  It is now available to Read More