HPC/Applications/q-chem
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Parallel jobs
Q-Chem has limited support for parallel runs. To get started, inspect:
$Q_CHEM_HOME/sample.job
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.