diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index be14de88f451513cd7b76cdf6368a07b9e9be555..5502d86ec99606e4e1c18c306bbbb532b167ed64 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -235,7 +235,6 @@ cd $SCRDIR || exit # get number of cores used for our job ncpus=$(sacct -j 727825 --format=AllocCPUS --noheader | head -1) - ### create ORCA input file cat > ${SLURM_JOBNAME}.inp <<EOF ! HF def2-TZVP