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|
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|
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|
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|
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)
Hot Off The Press: The Q-Chem 5 Paper!
|August 24, 2021|
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|
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 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|
VIDEO IS COMING SOON! Webinar 54: "Computationally Efficient Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra," was presented on July 28th.