diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index 9123458f4b8fb29403d904af8be05c0f8f3a1c45..a216529a9b76dcef2186acce976c65dc2a11843f 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -229,7 +229,7 @@ EOF cp -r $PBS_O_WORKDIR/* . # run calculations -/apps/all/ORCA/5.0.1-OpenMPI-4.1.1/orca ${PBS_JOBNAME}.inp > $PBS_O_WORKDIR/${PBS_JOBNAME}.out +$(which orca) ${PBS_JOBNAME}.inp > $PBS_O_WORKDIR/${PBS_JOBNAME}.out # copy output files to home, delete the rest cp * $PBS_O_WORKDIR/ && cd $PBS_O_WORKDIR