Q-Chem Webinar 68: Orbital optimized density functional theory for core-level excited states and applications to molecular symmetry breaking

May 11, 2023
CM1 experiment vs theory heat graphs, showing energy vs time

Electronic excited states with singly occupied inner shells are challenging to model with traditional linear response methods like time dependent density functional theory (TDDFT), due to lack of core-hole relaxation. State specific orbital optimization (OO) ameliorates this issue, but OO-DFT has been historically challenging on account of difficulties in converging to the desired excited state solution.Read More

Q-Chem Developer Felix Plasser Awarded EuChemS Walter Thiel Award

April 2, 2023
Image of Felix Plasser

Congratulations to Q-Chem developer Felix Plasser, who has been awarded the EuChemS Walter Thiel Award in Computational and Theoretical Chemistry! This award is recognizes the exemplary scientific contributions of young scientists. Felix is recognized for his work in computational photochemistry and methods development, particularly his work with excited-state methods. Along with his long list of accomplishments (including the development of several novel computational approaches, many… Read More

Q-Chem Developer Thomas Jagau Awarded 2023 Dirac Award

February 16, 2023
Thomas Jagau standing in front of a chalkboard.

Q-Chem is very pleased to congratulate Thomas Jagau on his receipt of the prestigious 2023 Dirac Medal! The Dirac Medal is awarded annually to an outstanding theoretical or computational chemist under 40 who has made significant contributions to the field of quantum chemistry. He is well-known for his groundbreaking development of non-Hermitian quantum chemistry methods. As a prominent Q-Chem developer, he has also made many valuable… Read More

Q-Chem Developer Debashree Ghosh Awarded 2022 Walter Kohn Prize

December 15, 2022
Photo of Prof. Debashree Ghosh

Q-Chem is pleased to congratulate Debashree Ghosh on being awarded the 2022 Walter Kohn Prize! She is recognized for her groundbreaking achievements in applications and development of methods for strongly correlated materials and complex biological systems. Her ongoing research focuses on modeling photophysical processes, and her work has significantly advanced quantum chemists' ability to study these difficult… Read More

Q-Chem 6.0.2 Is Released

December 13, 2022
Q-Chem 6.0 Logo

Q-Chem is pleased to introduce our latest release, Q-Chem 6.0.2. It includes several bugfixes and improvements to the recent 6.0 release. For a full list of updates, fixes, and resolved issues please review the 6.0 changelog here.

Any of our customers who have purchased Q-Chem 6.0 can upgrade to 6.0.2 for free. Upgrade your copy of Q-Chem here!

If you haven't bought 6.0 yet, why not give it a test run? Customers who… Read More

Q-Chem's 2022 Holiday Sale!

November 1, 2022

Happy holidays! This year, we're combining Q-Chem's traditional November and December sales events for double the holiday cheer! A 12% discount will be applied to all license orders and license upgrades placed directly with Q-Chem before the end of December 2022. (Please note: This sale does not apply to reseller sales.)

Contact us for a quote today!

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
Computer surrounded by molecules

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 2023 Holiday Sale!

November 1, 2023
Q-Chem Holiday Sale ad with fall leaves in background. Text reads: "Q-Chem Holiday Sale! 12% off Q-Chem License Nov 01 - Dec 31, 2023."

Happy holidays! It's time for Q-Chem's annual holiday sale, happening in November and December! A 12% discount will be applied to all license orders and license upgrades placed directly with Q-… Read More

Q-Chem Webinar 71: Development of NEO Methods in Q-Chem 6

August 16, 2023
Image of Mathew Chow

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
Jonathan Wong standing in front of a monument and mountain on a city street.

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
Q-Chem 6.1 logo over molecule

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
Image of Adrian Dempwolff

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