- 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.
Please use 'module load qchem' (to load the latest default version)
Note that Q-Chem 4.1 is in /usr/local/apps/qchem/4.1.
Sample batch script: (this file is called qchem.bat)
#!/bin/bash #PBS -N QChem #PBS -m be module load qchem/4.1 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