Update formic_acid.mop to specify coordinates in Cartesian format

openmopac · Oct 21, 2024 · 53ca8c8 · 53ca8c8
1 parent affd23a
commit 53ca8c8
Showing 1 changed file with 5 additions and 6 deletions.
diff --git a/tests/formic/formic_acid.mop b/tests/formic/formic_acid.mop
@@ -1,9 +1,8 @@
 AM1
 Formic acid
 Example of normal geometry definition
-O
-C    1.20 1
-O    1.32 1  116.8 1    0.0 0   2  1
-H    0.98 1  123.9 1    0.0 0   3  2  1
-H    1.11 1  127.3 1  180.0 0   2  1  3
-0    0.00 0    0.0 0    0.0 0   0  0  0
+O          0.0000      0.0000      0.0000
+C          1.2000      0.0000      0.0000
+O          1.7952      1.1782      0.0000
+H          1.3156      2.0328      0.0000
+H          1.8726     -0.8830      0.0000