ORCA Optimisation Fixes

arc/job/adapters/orca.py

@@ -32,6 +32,50 @@
 
 logger = get_logger()
 
+ORCA_METHOD_ALIASES = {
+    'wb97xd3': 'wb97x-d3',
+}
+
+
+def _format_orca_method(method: str) -> str:
+    """
+    Convert ARC method names to ORCA-friendly labels when needed.
+    """
+    if not method:
+        return method
+    if method.lower() == 'wb97xd':
+        logger.warning('ORCA does not support wb97xd; use wb97x or wb97x-d3.')
+    return ORCA_METHOD_ALIASES.get(method.lower(), method)
+
+
+def _format_orca_basis_token(token: str) -> str:
+    """
+    Convert def2 basis tokens to ORCA formatting (e.g., def2tzvp -> def2-tzvp).
+    """
+    if not token:
+        return token
+    parts = token.split('/')
+    base = parts[0]
+    if base.lower().startswith('def2'):
+        base_rest = base[4:]
+        if base_rest.startswith('-'):
+            base_rest = base_rest[1:]
+        if base_rest:
+            base = f"def2-{base_rest.lower()}"
+    if len(parts) > 1:
+        parts = [base] + [part.lower() for part in parts[1:]]
+        return '/'.join(parts)
+    return base
+
+
+def _format_orca_basis(basis: str) -> str:
+    """
+    Convert basis strings to ORCA-friendly labels where applicable.
+    """
+    if not basis:
+        return basis
+    return ' '.join(_format_orca_basis_token(token) for token in basis.split())
+
 default_job_settings, global_ess_settings, input_filenames, output_filenames, servers, submit_filenames = \
     settings['default_job_settings'], settings['global_ess_settings'], settings['input_filenames'], \
     settings['output_filenames'], settings['servers'], settings['submit_filenames']
@@ -219,13 +263,13 @@ def write_input_file(self) -> None:
                     'keywords',
                     ]:
             input_dict[key] = ''
-        input_dict['auxiliary_basis'] = self.level.auxiliary_basis or ''
-        input_dict['basis'] = self.level.basis or ''
+        input_dict['auxiliary_basis'] = _format_orca_basis(self.level.auxiliary_basis or '')
+        input_dict['basis'] = _format_orca_basis(self.level.basis or '')
         input_dict['charge'] = self.charge
         input_dict['cpus'] = self.cpu_cores
         input_dict['label'] = self.species_label
         input_dict['memory'] = self.input_file_memory
-        input_dict['method'] = self.level.method
+        input_dict['method'] = _format_orca_method(self.level.method)
         input_dict['multiplicity'] = self.multiplicity
         input_dict['xyz'] = xyz_to_str(self.xyz)
 
@@ -241,9 +285,9 @@ def write_input_file(self) -> None:
             input_dict['method_class'] = 'KS'
             # DFT grid must be the same for both opt and freq
             if self.fine:
-                self.add_to_args(val='Grid6 NoFinalGrid', key1='keyword')
+                self.add_to_args(val='defgrid3', key1='keyword')
             else:
-                self.add_to_args(val='Grid5 NoFinalGrid', key1='keyword')
+                self.add_to_args(val='defgrid2', key1='keyword')
         elif self.level.method_type == 'wavefunction':
             input_dict['method_class'] = 'HF'
             if 'dlpno' in self.level.method:

arc/job/adapters/orca_test.py

@@ -12,7 +12,11 @@
 import unittest
 
 from arc.common import ARC_PATH
-from arc.job.adapters.orca import OrcaAdapter
+from arc.job.adapters.orca import (OrcaAdapter,
+                                   _format_orca_basis,
+                                   _format_orca_basis_token,
+                                   _format_orca_method,
+                                   )
 from arc.level import Level
 from arc.settings.settings import input_filenames, output_filenames
 from arc.species import ARCSpecies
@@ -173,6 +177,28 @@ def test_write_input_file_with_CPCM_solvation(self):
 """
         self.assertEqual(content_3, job_3_expected_input_file)
 
+    def test_format_orca_method(self):
+        """Test ORCA method formatting helper."""
+        self.assertEqual(_format_orca_method('wb97xd3'), 'wb97x-d3')
+        self.assertEqual(_format_orca_method('wb97xd'), 'wb97xd')
+        self.assertEqual(_format_orca_method('B3LYP'), 'B3LYP')
+
+    def test_format_orca_basis_token(self):
+        """Test ORCA basis token formatting helper."""
+        self.assertEqual(_format_orca_basis_token('def2tzvp'), 'def2-tzvp')
+        self.assertEqual(_format_orca_basis_token('def2-TZVP'), 'def2-tzvp')
+        self.assertEqual(_format_orca_basis_token('def2tzvp/c'), 'def2-tzvp/c')
+        self.assertEqual(_format_orca_basis_token('def2-TZVP/C'), 'def2-tzvp/c')
+        self.assertEqual(_format_orca_basis_token('cc-pvtz'), 'cc-pvtz')
+
+    def test_format_orca_basis(self):
+        """Test ORCA basis formatting helper."""
+        self.assertEqual(_format_orca_basis('def2tzvp'), 'def2-tzvp')
+        self.assertEqual(_format_orca_basis('def2-TZVP'), 'def2-tzvp')
+        self.assertEqual(_format_orca_basis('def2tzvp/c'), 'def2-tzvp/c')
+        self.assertEqual(_format_orca_basis('def2tzvp def2tzvp/c'),
+                         'def2-tzvp def2-tzvp/c')
+
     def test_set_files(self):
         """Test setting files"""
         job_1_files_to_upload = [{'file_name': 'submit.sub',

arc/parser/adapters/orca.py

@@ -224,7 +224,11 @@ def parse_zpe_correction(self) -> Optional[float]:
                 if 'Zero point energy' in line:
                     # Example: Zero point energy      ...    0.025410 Eh
                     try:
-                        zpe = float(line.split()[-2])
+                        parts = line.split()
+                        if 'Eh' in parts:
+                            zpe = float(parts[parts.index('Eh') - 1])
+                        else:
+                            zpe = float(parts[-2])
                         break
                     except (ValueError, IndexError):
                         continue