ORCA 3.0.3 is availbale in FGCI clusters. Note that this versin version is not available in old FGI clusters.
Sample job description file (xrsl).
( "test.inp" "test.inp" )
( "output.tar" "output.tar" )
Corresponding comamnd command script (orca.sh).
Note the way how orca is launched. The full path of the ORCA executable is stored to a variable that is then used launch the program.
This set up is needed to be able to use ORCA with parallel computing.
module load ORCA
$orca_fp test.inp > test.out
tar cf output.tar ./*