Prof. Shirin Faraji Joins the Q-Chem Board of Directors

July 27, 2019
Shirin Faraji pic

Q-Chem is proud to announce our newest board member, Dr. Shirin Faraji of the University of Groningen.

Welcome, Shirin!

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
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 59: Restricted Active Space CI family of methods in Q-Chem

November 24, 2021
[Webinar 59 representative image]

Did you miss our latest webinar, "Restricted Active Space CI family of methods in Q-Chem," presented by Dr. David Casanova of Donostia International Physics Center (DICP) on November 24th?  The… Read More

Call for Nominations: 2022 Nick Besley Award

November 1, 2021
Prof. Nick Besley

We are now accepting nomination submissions for the 2022 Nick Besley Award. This award recognizes excellence in the development or application of new methods for computational spectroscopy in the… Read More

Call for Nominations: 2022 Michael Wormit Award

November 1, 2021
Michael Wormit

We are now accepting nomination submissions for the 2022 Michael Wormit Award. This award recognizes excellence in the development of new methods and algorithms in the area of electronic structure… Read More

Announcing, Q-Chem's Annual Fall Sale

November 1, 2021
QChem Nov Sales Banner-Square

It's the best time of the year to purchase a Q-Chem license! During our November Fall sales event, a 12% discount will be applied to all license orders and license upgrades placed by… Read More

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

October 28, 2021
Geometry optimization - AIMD Simulation of molecules

Did you miss our latest webinar, "Geometry optimizations and AIMD simulations of molecules under pressure, by Prof. Tim Neudecker (aka Tim Stauch) of University of Bremen, Germany? Now you can… Read More