Q-Chem on Biowulf
Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 4.0 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:
- Dispersion-corrected and double hybrid DFT functionals
- Faster algorithms for DFT, HF and coupled-cluster calculations;
- Structures and vibrations of excited states with TD-DFT;
- Methods for mapping complicated potential energy surfaces;
- Efficient valence space models for strong correlation;
- More choices for excited states, solvation and charge-transfer;
- Effective Fragment Potential and QM/MM for large systems;
- Shared-memory for multicores and implementations for GPU's.
Q-Chem is a licensed product developed by Q-Chem. All the nodes on the Biowulf cluster are licensed to run Q-Chem.
Setup
Bash users need to edit their ~/.profile file and add
QC=/usr/local/qchem; export QC
if [ -e $QC/bin/qchem.setup.sh ] ; then
. $QC/bin/qchem.setup.sh
fi
Csh or tcsh users need to edit ~/.cshrc and add
setenv QC /usr/local/qchem
if (-e $QC/bin/qchem.setup) source $QC/bin/qchem.setup
Running a Q-Chem batch job
Sample batch script: (this file is called qchem.bat)
#!/bin/bash #PBS -N QChem #PBS -m be cd /data/user/myfiles qchem -np $np test.in test.out
Submit this job with
biowulf% qsub -v np=4 -l nodes=2 qchem.bat
Documentation
