Single Research Group
Research under the supervision of a single principal investigator
Site License
All research groups on a single site
Number of Cores
4
8
16
32
64
Unlimited
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Include BrianQC module for NVIDIA GPU
computing
No BrianQC
1 GPU
2 GPUs
4 GPUs
8 GPUs
16 GPUs
32 GPUs
64 GPUs
Unlimited GPUs
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)