Fixed formatting issue with C auxiliary basis sets and solvation in ORCA

cyllab · Sep 18, 2022 · e774b95 · e774b95
1 parent 99b4ca3
commit e774b95
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Showing 2 changed files with 56 additions and 1 deletion.
diff --git a/ccinput/packages/orca.py b/ccinput/packages/orca.py
@@ -260,7 +260,7 @@ def handle_command(self):
             self.command_line += f"{method} "
 
         for aux_t, aux_bs in self.aux_basis_sets.items():
-            self.command_line += f"{aux_bs}/{aux_t}"
+            self.command_line += f"{aux_bs}/{aux_t} "
 
     def handle_custom_basis_sets(self):
         if len(self.calc.parameters.custom_basis_sets) == 0:

diff --git a/ccinput/tests/test_orca.py b/ccinput/tests/test_orca.py
@@ -621,6 +621,61 @@ def test_sp_DLPNO_CCSDT_default_aux(self):
 
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
 
+    def test_sp_DLPNO_CCSDT_default_aux_specifications(self):
+        params = {
+            "nproc": 8,
+            "type": "Single-Point Energy",
+            "file": "Cl.xyz",
+            "software": "ORCA",
+            "method": "DLPNO-CCSD(T)",
+            "basis_set": "cc-pVTZ",
+            "charge": "-1",
+            "specifications": "tightscf",
+        }
+
+        inp = self.generate_calculation(**params)
+
+        REF = """
+        !SP DLPNO-CCSD(T) cc-pVTZ cc-pVTZ/C tightscf
+        *xyz -1 1
+        Cl 0.0 0.0 0.0
+        *
+        %MaxCore 125
+        %pal
+        nprocs 8
+        end
+        """
+
+        self.assertTrue(self.is_equivalent(REF, inp.input_file))
+
+    def test_sp_DLPNO_CCSDT_default_aux_solvation(self):
+        params = {
+            "nproc": 8,
+            "type": "Single-Point Energy",
+            "file": "Cl.xyz",
+            "software": "ORCA",
+            "method": "DLPNO-CCSD(T)",
+            "basis_set": "cc-pVTZ",
+            "charge": "-1",
+            "solvent": "ch2cl2",
+            "solvation_model": "CPCM",
+        }
+
+        inp = self.generate_calculation(**params)
+
+        REF = """
+        !SP DLPNO-CCSD(T) cc-pVTZ cc-pVTZ/C CPCM(ch2cl2)
+        *xyz -1 1
+        Cl 0.0 0.0 0.0
+        *
+        %MaxCore 125
+        %pal
+        nprocs 8
+        end
+        """
+
+        self.assertTrue(self.is_equivalent(REF, inp.input_file))
+
     def test_sp_CCSDT(self):
         params = {
             "nproc": 8,