Prof. Martin Head-Gordon elected to Royal Society of the UK

June 7, 2019
Royal Academy of Science

Congratulations to Q-Chem Advisor and developer, Prof. Martin Head-Gordon, of the University of California at Berkeley, on being elected to the extremely prestigious Royal Society of the UK.   

Posted citation reads, "Head-Gordon has advanced quantum chemistry in three critical components - theory, algorithms, and software. This includes major advances in foundational quantum mechanical wavefunction methods, practical density functional theory and the interpretation of quantum… Read More

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

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

Wormit Award Mini-Syposium 2021: "Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy"

June 14, 2021
Webinar 52 image

The 2021 Michael Wormit Award Mini-Symposium presentation, "Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy," given by this year's Wormit Award winner, Dr. Marta… Read More

Q-Chem 5.4 Has Been Released!

June 1, 2021
Introducing Q-Chem 5.4

Q-Chem is pleased to introduce our latest release, Q-Chem 5.4. Its improved performance means that your computational work will run more efficiently so you can be more productive. … Read More

Webinar 51: "Implicit Solvation Models in Q-Chem, for Ground and Excited States" - Available to View

May 26, 2021
Webinar 51

Q-Chem's 51st webinar, "Implicit Solvation Models in Q-Chem, for Ground and Excited States"  presented by Prof. John Herbert on May 26th, can now be viewed on our website… Read More

Webinar 50: "What's New in Q-Chem 5.4"-Available to View

April 27, 2021
Introducing Q-Chem 5..4

If you missed our webinar, "What's New in Q-Chem 5.4," presented on May 6th by Dr. Evgeny Epifanovsky, it is now available to view.