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 | |
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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) |
Webinar 60: Orbital Optimized Density Functional Theory for Electronic Excited States |
| January 27, 2022 |
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Did you miss Q-Chem's latest webinar, "Orbital Optimized Density Functional Theory for Electronic Excited States," presented by Diptarka Hait of University of California at Berkeley? You can now… Read More |
Q-Chem 5.4.2 Has Been Released! |
| December 20, 2021 |
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Q-Chem is pleased to announce the release of Q-Chem 5.4.2! This provides many improvements to our most recent release, including some new features. A comprehensive list of improvements, resolved… Read More |
Announcing the Q-Chem December Holiday Sales Promotion |
| December 1, 2021 |
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Happy Holidays! During our December holiday sales event, a 10% discount will be applied to all license orders and license upgrades placed by customers directly with Q-Chem before the end of… Read More |
Webinar 59: Restricted Active Space CI family of methods in Q-Chem |
| November 24, 2021 |
![[Webinar 59 representative image]](/sites/default/files/styles/slick_square_medium/public/2021-11/Webinar%2059%20Img%20_sq_0.jpg?itok=7IDi4_jk)
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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 |
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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 |