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Commit ddf9e68d authored by Jan Siwiec's avatar Jan Siwiec
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Update orca.md

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