Q-Chem 6.1.1 Release

Q-Chem is pleased to introduce our latest release, Q-Chem 6.1.1. It includes several bugfixes and improvements to the recent 6.1 release. For a full list of updates, fixes, and resolved issues, please review the 6.1 changelog here.

Any of our customers who have purchased Q-Chem 6.1 can upgrade to 6.1.1 for free. Upgrade your copy of Q-Chem here!

If you haven't bought 6.1 yet… Read More

Call for Nominations: 2024 Nick Besley Award

Q-Chem is now accepting nominations for the 2024 Nick Besley Award!

This annual award recognizes excellence in the development or application of new methods for computational spectroscopy in the Q-Chem open-teamware community project. It includes a certificate and a $500 prize, as well as an invitation to give a Q-Chem webinar on the recipient's work. The award commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to excited-state… Read More

Call For Nominations: 2024 Wormit Award

Q-Chem is now accepting nominations for the 2024 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 includes a certificate and $500 prize, as well as an invitation to present a special Q-Chem webinar on the recipient's work. It commemorates the contributions of Dr. Michael Wormit, who is remembered for his state-of-… Read More

Q-Chem President Anna Krylov Awarded Barry Prize

Congratulations to Q-Chem President Anna Krylov on receiving the inaugural Barry Prize for Distinguished Intellectual Achievement from the American Academy of Sciences and Letters (AASL). This award recognizes scholarly excellence across a wide breadth of fields. Prof. Krylov was recognized for her significant contributions within the field of quantum chemistry, as well as her dedication to science communication, mentorship, collaboration, and advocacy.

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Q-Chem 2023 Holiday Sale!

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-Chem before the end of December 2023. (Please note: This sale does not apply to reseller sales.)

Contact us for a quote today!

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

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) approach is a multicomponent quantum chemistry method capable of capturing significant nuclear quantum effects in a conceptually attractive and computationally efficient manner. By treating key nuclei, usually protons, quantum mechanically, the NEO method incorporates nuclear quantum effects and non-Born… Read More

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