diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py index 8c0c901c0e2d63676f14e457d7b0cd009ebeb368..206138e43eb9e88b03ffdd2b6a9c0676253add28 100644 --- a/parser/parser-gaussian/parser_gaussian.py +++ b/parser/parser-gaussian/parser_gaussian.py @@ -1388,6 +1388,10 @@ class GaussianParserContext(object): if np.shape(unit_cell) == (3, 3): backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True])) self.periodicCalc = True + else: + unit_cell = [[0.0,0.0,0.0],[0.0,0.0,0.0],[0.0,0.0,0.0]] + backend.addArrayValues('simulation_cell', np.asarray(unit_cell)) + backend.addArrayValues('configuration_periodic_dimensions', np.asarray([False, False, False])) if(section["x_gaussian_atomic_masses"]): atomicmasses = str(section["x_gaussian_atomic_masses"]) atmass = []