Single Seat License: This license offers node-locked installation on one machine with up to 32 compute core capacity, providing a cost-effective solution for individual users.
Cluster License: This license offers node-locked installation on multiple machines with a combined installation capacity of up to 256 compute cores, catering to the needs of customers with limited budgets who still hope to capitalize the power of their computing clusters.
Unlimited-Core Single Group License: This license remains unchanged and offers node-locked and FlexNet license keys for an unlimited number of cores within a single research group, providing flexibility and scalability for research teams.
Multiple Research Group License: This license is designed for up to three associated groups from different departments or one department inclusively. It offers an unlimited core license with both node-locked and FlexNet licenses available, supporting collaborative research efforts across multiple teams.
Site License: As always, this license serves users of the entire institution, ensuring that all members have access to Q-Chem's powerful computational chemistry tools.
Include BrianQC module for NVIDIA GPU computing
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Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and structure.
New Features in Q-Chem 6.1
We are pleased to present the latest release of the Q-Chem ab inito quantum chemistry software package, Q-Chem 6.1. It has many improvements and new features, including:
Force decomposition analysis (Abdulrahman Aldossary, Yuezhi Mao, Marti Gimferrer)
Addition of POL and NOCV terms to EDA2 energy decomposition analysis (Hengyuan Shen)
RI-CC2-EOM-SF, EA, and IP (Garrette Paran, Thomas Jagau, Cansu Utku)
Improvements to the new libopt3 geometry optimizer, including transition state optimization and new initial model Hessian (Peter McLaughlin)