Call For Nominations: 2023 Michael Wormit Awards | |
| October 17, 2022 | |
| We are now accepting nomination submissions for the 2023 Michael Wormit Award. This award recognizes excellence in the development of new methods and algorithms in the area of electronic structure, and implementation within the Q-Chem open teamware community project. The award, which is given annually, includes a certificate and $500 prize. It commemorates the contributions of Dr. Michael Wormit who is remembered for his state-of-the-art developments of many-body methods, for his leadership… Read More |
Call For Nominations: 2023 Nick Besley Award | |
| October 17, 2022 | |
| 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 spectroscopy in the Q-Chem open-teamware community project. The award, which is given annually, includes a certificate and a $500 prize. It commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to electronic excited-state theory and methodology,… Read More |
Q-Chem Webinar 67: Projection-based Quantum Mechanical Embedding Methods in Q-Chem | |
| October 13, 2022 | |
| 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 formally exact approach to incorporating the environment quantum mechanically. Q-Chem Webinar 67, presented by Yuezhi Mao, discusses the theory underlying his Q-Chem implementation of the DFT-in-DFT and WFT-in-DFT embedding schemes, the techniques available for the robust partition of occupied spaces… Read More |
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory | |
| September 7, 2022 | |
| 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 chemistry packages, like Q-Chem, as well as measured spectra, to help lend insight to chemical systems from their vibrational spectra. Q-Chem Webinar 66, presented by Elfi Kraka and Marek Friendorf, covers not only the underlying theory that drives these methods, but also demonstrations of… Read More |
Q-Chem 6.0.1 Is Released | |
| August 24, 2022 | |
| 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, please please review the 6.0 changelog here.. Any of our customers who have purchased Q-Chem 6.0 can upgrade to 6.0.1 for free. Upgrade your copy of Q-Chem here! If you haven't bought 6.0 yet, why not give it a test run?… Read More |
Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem | |
| August 11, 2022 | |
| 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 quantum chemistry. Interested in learning more? Check out Q-Chem Webinar 65, presented by Thomas Jagau of KU Leuven on August 25, 2022, which is now available for viewing here. |
Q-Chem Welcomes Two New Board Members | |
| August 3, 2022 | |
| We are delighted to welcome two new members to the Q-Chem board, Dr. Yuezhi Mao and Dr. Joonho Lee. Yuezhi and Joonho are well-known to the Q-Chem developer community for their extensive contributions to Q-Chem code and infrastructure, which were recognized by the 2020 and 2019 Michael Wormit Awards. Yuezhi received his B.Sc. in Materials Chemistry from Peking University in 2012, then moved to Berkeley to study with… Read More |
Q-Chem 6.0 Has Been Released! | |
| July 1, 2022 | |
| Q-Chem is pleased to introduce our latest release, Q-Chem 6.0. Its improved performance means that your computational work will run more efficiently so you can be more productive. Check out the new features and consider upgrading today! |
Webinar 64: Q-Chem 6 - Dawn of the Next Generation | |
| June 20, 2022 | |
| Did you miss our latest webinar, "Q-Chem 6 - Dawn of the Next Generation," presented on June 16, 2022 by Prof. Martin Head-Gordon of University of California, Berkeley? The video of this presentation is now available to view. Check it out here. |
Annual Q-Chem Award Symposium | |
| June 14, 2022 | |
| Video presentations are now available for viewing from the two award presentations by the 2022 Wormit Award Winner, Dr. Xintian Feng and by the 2022 Besley Award Winner, Florian Matz. 2022 Annual Q-Chem Awards Webinar Mini-Symposium was presented on June 9, 2022. Presentations were given by Wormit award winner, Dr. Xintian Feng, "RI-DFT in QChem 6" and Besley award winner, Florian Matz,… Read More |
Q-Chem Webinar 71: Development of NEO Methods in Q-Chem 6 |
| August 16, 2023 |
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Nuclear quantum effects such as zero-point energy and nuclear density delocalization are important in a variety of applications in chemistry and biology. The nuclear-electronic orbital (NEO)… Read More |
Q-Chem Webinar 70: Calculating NMR Shielding with GIAO |
| July 31, 2023 |
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Molecular property calculations have long been a cornerstone of computational chemistry, providing invaluable insights for experimental work. Among these properties, nuclear magnetic resonance (… Read More |
Announcing the Q-Chem 6.1 Release |
| July 10, 2023 |
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Q-Chem is pleased to announce the release of Q-Chem 6.1. A variety of new features have been added, including force decomposition analysis,… Read More |
Q-Chem Webinar 69: ADC for Electron Detachment and Attachment (Wormit Award) |
| June 19, 2023 |
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Quantum-chemical methods based on Algebraic Diagrammatic Construction (ADC) theory have been around for more than 40 years. They are based on perturbation theory and have served as a basis for a… Read More |
Q-Chem Webinar 68: Orbital optimized density functional theory for core-level excited states and applications to molecular symmetry breaking |
| May 11, 2023 |
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Electronic excited states with singly occupied inner shells are challenging to model with traditional linear response methods like time… Read More |