HPC/Applications/q-chem

Parallel jobs

To run Q-Chem in parallel, load the module in your shell startup, then use the -pbs -np $PBS_NP command line options in the PBS job script, as shown in:

$Q_CHEM_HOME/sample.job

All setup is done by the modulefile - you do not need to source a qcenv script. During the run various temporary files appear in the workding directory. These will normally be cleaned up when the program exits correctly, but some files may need to be removed manually.

Capabilities Matrix

As of v4.0.1 there is limited support for OpenMP (multithreading), though not yet for hybrid OpenMP/MPI.

Method	OpenMP	MPI
HF energy & gradient	noa	yes
DFT energy & gradient	noa	yes
MP2 energy and gradient	yesb	yes
Integral transformation	no	no
CCMAN & CCMAN2 methods	yes	no
ADC methods	yes	no
CIS	no	no
TDDFT	no	no

^a Experimental code in version 4.0.1.
^b To invoke an experimental OpenMP RI-MP2 code (RHF energies only), use CORR=primp2.