Added CASPT2 (RS2C) multireference support for Molpro

ReactionMechanismGenerator · Sep 3, 2024 · 92fdfdb · 92fdfdb
1 parent dea293c
commit 92fdfdb
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Showing 2 changed files with 7 additions and 6 deletions.
diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py
@@ -249,7 +249,7 @@ def write_input_file(self) -> None:
         if 'IGNORE_ERROR in the ORBITAL directive' in self.args['trsh'].keys():
             keywords.append('ORBITAL,IGNORE_ERROR')
 
-        if 'mrci' in self.level.method:
+        if 'mrci' in self.level.method or 'rs2' in self.level.method:
             input_dict['orbitals'] = '\ngprint,orbitals;\n'
             input_dict['restricted'] = ''
             if '_' in self.level.method:
@@ -268,8 +268,8 @@ def write_input_file(self) -> None:
 {{mrci{"-f12" if "f12" in self.level.method.lower() else ""};
  maxit,999;
  wf,spin={input_dict['spin']},charge={input_dict['charge']};}}"""
-
-            input_dict['block'] += '\n\nE_mrci=energy;\nE_mrci_Davidson=energd;\n\ntable,E_mrci,E_mrci_Davidson;'
+            if 'mrci' in self.level.method:
+                input_dict['block'] += '\n\nE_mrci=energy;\nE_mrci_Davidson=energd;\n\ntable,E_mrci,E_mrci_Davidson;'
 
         input_dict = update_input_dict_with_args(args=self.args, input_dict=input_dict)
 

diff --git a/arc/scheduler.py b/arc/scheduler.py
@@ -1294,14 +1294,14 @@ def run_sp_job(self,
             self.job_dict[label]['sp'] = dict()
         if self.composite_method:
             raise SchedulerError(f'run_sp_job() was called for {label} which has a composite method level of theory')
-        if 'mrci' in level.method:
+        if 'mrci' in level.method or 'rs2' in level.method:
             if self.job_dict[label]['sp']:
                 if self.species_dict[label].active is None:
                     self.species_dict[label].active = parser.parse_active_space(
                         sp_path=self.output[label]['paths']['sp'],
                         species=self.species_dict[label])
             else:
-                logger.info(f'Running a CCSD/cc-pVDZ job for {label} before the MRCI job')
+                logger.info(f'Running a CCSD/cc-pVDZ job for {label} before the multireference job')
                 self.run_job(label=label,
                              xyz=self.species_dict[label].get_xyz(generate=False),
                              level_of_theory='ccsd/cc-pvdz',
@@ -2623,7 +2623,8 @@ def check_sp_job(self,
             label (str): The species label.
             job (JobAdapter): The single point job object.
         """
-        if 'mrci' in self.sp_level.method and job.level is not None and 'mrci' not in job.level.method:
+        if ('mrci' in self.sp_level.method or 'rs2' in self.sp_level.method) and job.level is not None \
+                and 'mrci' not in job.level.method and 'rs2' not in job.level.method:
             self.output[label]['paths']['sp'] = job.local_path_to_output_file
             self.run_sp_job(label)
         elif job.job_status[1]['status'] == 'done':