diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 8a7fe9a47b..a08f708c99 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -45,11 +45,13 @@ ${auxiliary_basis} ${cabs} int; + {hf;${shift} maxit,999; - wf,spin=${spin},charge=${charge};} + wf,spin=${spin},charge=${charge}; +} -${restricted}${method}; +${restricted}${method} ${job_type_1} ${job_type_2}${block} @@ -221,7 +223,7 @@ def write_input_file(self) -> None: input_dict['charge'] = self.charge input_dict['label'] = self.species_label input_dict['memory'] = self.input_file_memory - input_dict['method'] = self.level.method + input_dict['method'] = f'{self.level.method};' input_dict['shift'] = self.args['trsh']['shift'] if 'shift' in self.args['trsh'].keys() else '' input_dict['spin'] = self.multiplicity - 1 input_dict['xyz'] = xyz_to_str(self.xyz) @@ -247,26 +249,42 @@ def write_input_file(self) -> None: pass if 'IGNORE_ERROR in the ORBITAL directive' in self.args['trsh'].keys(): - keywords.append('ORBITAL,IGNORE_ERROR') + keywords.append(' ORBITAL,IGNORE_ERROR;') if 'mrci' in self.level.method or 'rs2' in self.level.method: + active = self.species[0].active input_dict['restricted'] = '' if '_' in self.level.method: methods = self.level.method.split('_') input_dict['method'] = '' for method in methods: - input_dict['method'] += '\n\n{' + method.lower() + ';\n' + input_dict['method'] += '\n{' + method.lower() + ';\n' if 'mp2' not in method.lower(): input_dict['method'] += ' maxit,999;\n' - input_dict['method'] += f' wf,spin={input_dict["spin"]},charge={input_dict["charge"]};' + '}' + input_dict['method'] += f' wf,spin={input_dict["spin"]},charge={input_dict["charge"]};\n' + if 'casscf' in method.lower() and active is not None: + if 'occ' in active: + input_dict['method'] += f' occ,{",".join([str(i) for i in active["occ"]])};\n' + if 'closed' in active: + input_dict['method'] += f' closed,{",".join([str(i) for i in active["closed"]])};\n' + input_dict['method'] += ' state,1;\n' # ground state + input_dict['method'] += '}\n' else: input_dict['method'] = f"""{{casscf; maxit,999; - wf,spin={input_dict['spin']},charge={input_dict['charge']};}} - -{{mrci{"-f12" if "f12" in self.level.method.lower() else ""}; + wf,spin={input_dict['spin']},charge={input_dict['charge']}; +""" + if active is not None: + if 'occ' in active: + input_dict['method'] += f' occ,{",".join([str(i) for i in active["occ"]])};\n' + if 'closed' in active: + input_dict['method'] += f' closed,{",".join([str(i) for i in active["closed"]])};\n' + input_dict['method'] += ' state,1;\n' # ground state + input_dict['method'] += '}\n\n' + input_dict['method'] += f"""{{mrci{"-f12" if "f12" in self.level.method.lower() else ""}; maxit,999; - wf,spin={input_dict['spin']},charge={input_dict['charge']};}}""" + wf,spin={input_dict['spin']},charge={input_dict['charge']}; +}}""" if 'mrci' in self.level.method: input_dict['block'] += '\n\nE_mrci=energy;\nE_mrci_Davidson=energd;\n\ntable,E_mrci,E_mrci_Davidson;'