diff --git a/psi4_step/psi4.py b/psi4_step/psi4.py index 5fb722c..dbca641 100644 --- a/psi4_step/psi4.py +++ b/psi4_step/psi4.py @@ -511,7 +511,7 @@ def _convert_structure(self, name=None): if 'extras' in system: extras = system['extras'] - if 'open' in extras: + if 'open' in extras and extras['open'] is not None: openshell = extras['open'] if ( ( @@ -529,13 +529,13 @@ def _convert_structure(self, name=None): nopen = openshell norbitals = nopen - if 'net_charge' in extras: + if 'net_charge' in extras and extras['net_charge'] is not None: structure.append(f" {extras['net_charge']} {nopen}") else: structure.append(f' 0 {nopen}') else: - if 'net_charge' in extras: - structure.append(f" {extras['net_charge']} 0") + if 'net_charge' in extras and extras['net_charge'] is not None: + structure.append(f" {extras['net_charge']} 1") elements = system['atoms']['elements'] coordinates = system['atoms']['coordinates']