Added NMR blocks

TheoChem-VU · Sep 16, 2023 · 8c44807 · 8c44807
1 parent 221e462
commit 8c44807
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Showing 2 changed files with 13 additions and 1 deletion.
diff --git a/TCutility/results/input_blocks b/TCutility/results/input_blocks
@@ -407,4 +407,8 @@ AMS
 - - - DFTHalf
 - - - - ActiveAtomType
 - - ZlmFit
-- - - QualityPerRegion
+- - - QualityPerRegion
+
+# https://www.scm.com/doc/ADF/Input/NMR_chemical_shifts.html
+- NMR
+- Analysis
diff --git a/test/fixtures/input_files/NMR_B3LYP.in b/test/fixtures/input_files/NMR_B3LYP.in
@@ -0,0 +1,8 @@
+adffile NR.results/adf.rkf
+tape10file NR.results/TAPE10
+NMR
+  U1K  BEST
+  Out  TENS
+  Nuc  1  2
+  SCF 1.0e-4
+End