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) |
Call For Nominations: 2023 Nick Besley Award |
| October 17, 2022 |
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We are now accepting nomination submissions for the 2023 Nick Besley Award. This award was established to recognize excellence in the development or application of new methods for computational… Read More |
Q-Chem Webinar 67: Projection-based Quantum Mechanical Embedding Methods in Q-Chem |
| October 13, 2022 |
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Modeling of the environment plays an essential role in computational studies of chemical processes in realistic condensed-phase systems. Projection-based embedding theory provides a robust and… Read More |
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory |
| September 7, 2022 |
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Local vibrational mode theory is a useful tool for characterizing chemical bonding and weak chemical interactions, and the open-source program LModeA can help! It’s designed to work with quantum… Read More |
Q-Chem 6.0.1 Is Released |
| August 24, 2022 |
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Q-Chem is pleased to introduce our latest release, Q-Chem 6.0.1. It includes several bugfixes and improvements to the recent 6.0 release. For a full list of updates, fixes, and resolved issues,… Read More |
Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem |
| August 11, 2022 |
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Most quantum chemistry methods assume that all electrons remain bound to the nuclei, but how do we accurately model situations where this isn't the case? The answer can be found in non-Hermitian… Read More |