Q-Chem Webinar 70: Calculating NMR Shielding with GIAO

Molecular property calculations have long been a cornerstone of computational chemistry, providing invaluable insights for experimental work. Among these properties, nuclear magnetic resonance (NMR) shieldings play a crucial role in characterizing chemical environments. Conventionally, these calculations rely on the often tedious derivation and implementation of the analytical form of the energy derivative. On the other hand, the energy derivative can be carried out in a numerical manner. In… Read More

Announcing the Q-Chem 6.1 Release

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, improvements to our new geometry optimizer, vibronic circular dichroism (VCD) spectra, decompositions of vibronic spectra, PCM solvent effects for nuclear-electronic orbital (NEO) calculations, RI-CC2-EOM-SF, EA, and IP, and many more!

Q-Chem Webinar 69: ADC for Electron Detachment and Attachment (Wormit Award)

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 number of further developments such as, e.g., the very successful core-valence separation (CVS) approximation for the description of processes involving core electrons, as well as complex absorbing potentials (CAP) for the description of unbound electronic states.  ADC methods offer a set of… Read More

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

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

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

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

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

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!

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

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