About the License
SAS Chemistry has a site license for Q-Chem for Windows, Mac, and Linux. If you have not taken advantage of this resource yet, please follow the instructions below to install the software and request a license. These instructions are for installing and licensing the software on an individual computer. Further instructions for installing Q-Chem on a shared server or accessing Q-Chem through WebMO are forthcoming.
Only valid faculty, staff, and students of Penn Arts & Sciences Chemistry are eligible for the license.
For Linux and Mac:
- Grab the installer
- Linux: wget -N https://downloads.q-chem.com/qcinstall.sh
- Mac: curl https://downloads.q-chem.com/qcinstall.sh > qcinstall.sh
- chmod +x qcinstall.sh
- Specify installation directory – manufacturer recommends /opt/qchem/5.4.0 – make sure to specify the absolute path.
- Choose installation type – single-node, cluster, or single-node with NVIDIA GPU. If you’re not sure, choose single-node.
- Choose scratch directory – again specify absolute path.
- Set memory limit – generally 50%-80% of total memory capacity on the compute node.
- Complete registration by entering your email address and order number 8256
- Select licensing model – node-locked licensing will request an individual license file for the machine being set up.
- Your license file should arrive shortly (~25 minutes) via email.
- Grab the installer
- or the BrianQC installer (if using NVIDIA GPU) – https://downloads.q-chem.com/windows/qchem-5.4.2-brianqc-installer.exe
- Launch the installer and follow the prompts to install to default directory C:\Q-Chem\5.4.2
- In the Start Menu under Q-Chem 5.4.2 click “Register Q-Chem” and follow the prompts
- Provide your email address and order number 8256
- Your license file should arrive shortly (~25 minutes) via email. Save it to C:\Q-Chem\5.4.2\qcaux\license\qchem.license.dat
- After license is received, launch Q-Chem Shell and run the following sample calculation:
Further details and other use cases are discussed here.