First test with no solvation tag

caprilesport · Jan 22, 2024 · ff4970e · ff4970e
1 parent 3d484b7
commit ff4970e
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Showing 2 changed files with 4 additions and 5 deletions.
diff --git a/gedent.toml b/gedent.toml
@@ -2,14 +2,13 @@
 default_extension = "inp"
 
 [parameters]
-charge = 1
 basis_set = "def2svp"
+charge = 1
 functional = "BP86"
-functional_class = "GGA" #required by adf
+functional_class = "GGA"
 memory = 3000
 mult = 1
 nprocs = 8
-solvation = false
-solvent = "water"
+solvent = "dmso"
 split_index = 10
 start_hessian = false
diff --git a/templates/orca/opt b/templates/orca/opt
@@ -10,7 +10,7 @@ end
 
 %maxcore {{ memory }} 
 
-{% if solvation -%}
+{% if solvent -%}
 %cpcm
  smd true
  smdsolvent "{{ solvent }}"