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ORCA is a modern and easy-to-use quantum chemical program package. A large variety of different computational methods have been implemented, usually in an efficient way.

Submitting jobs

Orca jobs can be submitted with the following command:

jsub orca <inputfile>

For example, submitting an ORCA input file benzene.inp:

jsub orca benzene.inp

Important: you have to use the .inp file extension for input files!

Parallel ORCA jobs

For parallel jobs, the %pal input block is parsed automatically:

%pal <nprocs> end

For example:

%pal 12 end

jsub reads the input block and sets the correct number of CPUs. Thus, the -np parameter for jsub can be neglected. But as the network on Aalto CMAT clusters is relatively slow, please always use -smp switch to run parallel ORCA jobs just inside one node:

jsub -smp parallel-orca-job.inp

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