From ddf9e68dedd88bb086efe4d67250ae77ef16d4fc Mon Sep 17 00:00:00 2001
From: Jan Siwiec <jan.siwiec@vsb.cz>
Date: Thu, 9 Jan 2025 06:55:37 +0100
Subject: [PATCH] Update orca.md
---
docs.it4i/software/chemistry/orca.md | 1 -
1 file changed, 1 deletion(-)
diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md
index be14de88..5502d86e 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
--
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