diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 1b5065c7ba..04211c5f43 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -46,7 +46,7 @@ ${cabs} int; {hf;${shift} - maxit,1000; + maxit,999; wf,spin=${spin},charge=${charge};} ${restricted}${method}; @@ -258,16 +258,16 @@ def write_input_file(self) -> None: for method in methods: input_dict['method'] += '\n\n{' + method.lower() + ';\n' if 'mp2' not in method.lower(): - input_dict['method'] += ' maxit,1000;\n' + input_dict['method'] += ' maxit,999;\n' input_dict['method'] += f' wf,spin={input_dict["spin"]},charge={input_dict["charge"]};' + '}' # input_dict['method'] += ';' else: input_dict['method'] = f"""{{casscf; - maxit,1000; + maxit,999; wf,spin={input_dict['spin']},charge={input_dict['charge']};}} {{mrci{"-f12" if "f12" in self.level.method.lower() else ""}; - maxit,1000; + 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;' diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index 0b3e85d2b2..a15690341b 100644 --- a/arc/job/adapters/molpro_test.py +++ b/arc/job/adapters/molpro_test.py @@ -117,7 +117,7 @@ def test_write_input_file(self): int; {hf; - maxit,1000; + maxit,999; wf,spin=2,charge=0;} uccsd(t)-f12; @@ -146,7 +146,7 @@ def test_write_input_file(self): int; {hf; - maxit,1000; + maxit,999; wf,spin=2,charge=0;} uccsd(t); @@ -181,15 +181,15 @@ def test_write_mrci_input_file(self): int; {hf; - maxit,1000; + maxit,999; wf,spin=0,charge=0;} {casscf; - maxit,1000; + maxit,999; wf,spin=0,charge=0;} {mrci; - maxit,1000; + maxit,999; wf,spin=0,charge=0;}; @@ -225,15 +225,15 @@ def test_write_mrci_input_file(self): int; {hf; - maxit,1000; + maxit,999; wf,spin=0,charge=0;} {casscf; - maxit,1000; + maxit,999; wf,spin=0,charge=0;} {mrci-f12; - maxit,1000; + maxit,999; wf,spin=0,charge=0;}; @@ -269,7 +269,7 @@ def test_write_mrci_input_file(self): int; {hf; - maxit,1000; + maxit,999; wf,spin=0,charge=0;} @@ -278,11 +278,11 @@ def test_write_mrci_input_file(self): wf,spin=0,charge=0;} {rs3; - maxit,1000; + maxit,99999; wf,spin=0,charge=0;} {mrci-f12; - maxit,1000; + maxit,999; wf,spin=0,charge=0;};