Minnesota Supercomputing Institute
serial
4.4_serial, parallel, 5.2_serial, 5.0_serial, 5.3_serial, 5.0_ompi, 4.4_parallel, 5.0_mpich, serial
Friday, November 12, 2021
Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods.
The QChem module is available on the Itasca and Cascade clusters.
#!/bin/bash #SBATCH --job-name="rfm_RunQchemTest_job" #SBATCH --ntasks=1 #SBATCH --ntasks-per-node=1 #SBATCH --output=rfm_RunQchemTest_job.out #SBATCH --error=rfm_RunQchemTest_job.err #SBATCH --time=0:10:0 #SBATCH -p small,large,ram256g,ram1t module load qchem/serial wget https://public.s3.msi.umn.edu/reframe/sw/qchem/h2o.inp qchem h2o.inp