SALESALE

BUY NOW AND SAVE: Order Q-Chem now at Q-Chem 5.4 prices, and you will get complimentary QMP for the next three months, allowing you to upgrade to Q-Chem 6.0 free of charge!
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Facilitating Worldwide Scientific Breakthroughs

Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. Find out about Q-Chem’s features or try Q-Chem for free.

Q-Chem 6.0
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Florian Matz - Winner of the 2022 Nick Besley Award

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

Xintian Feng - Winner of the 2022 Michael Wormit Award

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

Q-Chem Webinar 61: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets

ezMagnet

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.

Spring QMP Sale -- Order Now to Beat the Price Increase

QC6.0 square image

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!

Florian Matz - Winner of the 2022 Nick Besley Award

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… Read More

Xintian Feng - Winner of the 2022 Michael Wormit Award

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… Read More

Q-Chem Webinar 61: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets

ezMagnet

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… Read More

Spring QMP Sale -- Order Now to Beat the Price Increase

QC6.0 square image

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… Read More

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