From c85a18b2b32b23fbc16abd32d2298420e277e2fd Mon Sep 17 00:00:00 2001
From: John LaGrone <jlagrone@gmail.com>
Date: Mon, 5 Oct 2026 12:36:24 -0500
Subject: [PATCH] add nex version of orca

---
 modules/m3/applications/orca/6.1.1.lua | 17 +++++++++++++++++
 1 file changed, 17 insertions(+)
 create mode 100644 modules/m3/applications/orca/6.1.1.lua

diff --git a/modules/m3/applications/orca/6.1.1.lua b/modules/m3/applications/orca/6.1.1.lua
new file mode 100644
index 00000000..f2615227
--- /dev/null
+++ b/modules/m3/applications/orca/6.1.1.lua
@@ -0,0 +1,17 @@
+whatis("ORCA Quantum Chemistry Package")
+
+local root = "/hpc/m3/apps/orca/6.1.1"
+
+load("gcc/13.4.0", "hpc-x/2.21.1", "libxml2/2.15.1-e2e5pnu")
+prepend_path("PATH", root)
+prepend_path("LD_LIBRARY_PATH", root)
+prepend_path("LIBRARY_PATH", root)
+prepend_path("LD_LIBRARY_PATH", pathJoin(root, 'lib'))
+prepend_path("LIBRARY_PATH", pathJoin(root, 'lib'))
+
+help([[Name: ORCA Quantum Chemistry Package
+Version: 6.1.1
+Website: https://www.faccts.de/orca/
+
+RCA is a powerful and versatile quantum chemistry software package, primarily developed by the group of Prof. Frank Neese.
+]])
\ No newline at end of file