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MOLPRO
MOLPRO is designed for performing highly accurate electronic structure calculations on single molecules. It includes a wide range of advanced treatments of electron correlation and tools for examining multiple electronic states. More information can be found at the MOLPRO website.
Documentation
The MOLPRO manual is available online.
Running
A MOLPRO job is submitted to the cluster queuing system using the molprosub command. For example:
> molprosub -np 8 -q parallel-medium.q test.mol
This would submit a MOLPRO job to the parallel-medium.q queue using 8 processors and the input in the file test.mol. MOLPRO can run in serial or distributed memory form.
For more information on molprosub see the EaStCHEM Submission System User Guide.