Congratulations to the winner of the 2022 Nick Besley Award, Dr. Florian Matz! Florian, together with his Ph.D. advisor Prof. Thomas-C Jagau, presented a completely novel computational protocol to evaluate Auger decay rates in atoms and molecules, based on Complex Basis Functions (CBF) method combined with coupled-cluster (CC) and equation-of-motion (EOM) wave functions. This new methodology comes with multiple practical advantages, including access to partial… Read More

Congratulations to Dr. Xintian Feng, winner of the 2022 Michael Wormit Award! Xintian has been responsible for most of Q-Chem’s DFT and TDDFT performance improvements over the past several years. One part of this effort was building efficient code for RI-based DFT at the level of energies, gradients and frequencies. His code was carefully optimized to yield very good parallel performance. His improvements to the parallel performance of the OccRIK algorithm have… Read More

Did you miss Q-Chem's latest webinar, "Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets," presented by Dr. Maristella Alessio on March 31, 2022? You can now check out the presentation by clicking here.

Purchase Q-Chem 5.4 today, and get Q-Chem 6.0 at our current prices:   Our current promotion allows customers to Purchase Q-Chem 5.4 and get free QMP for three months to include the upgrade to Version 6.0. Purchase a license now with QMP, and get the upgrade to Version 6.0 plus the upgrade to Version 6.1!