diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py index 8d801caeb0fe2f8d135c47249525ac05fca2519c..9d52061983c36aae7838a3b2395c9350e809e45d 100644 --- a/parser/parser-gaussian/parser_gaussian.py +++ b/parser/parser-gaussian/parser_gaussian.py @@ -364,7 +364,7 @@ class GaussianParserContext(object): backend.addValue('x_gaussian_number_of_scf_iterations', self.scfIterNr) # write SCF convergence and reset backend.addValue('x_gaussian_single_configuration_calculation_converged', self.scfConvergence) - backend.addValue('energy_total', self.scfenergyconverged) + backend.addValue('energy_total', self.scfenergyconverged[-1]) self.scfConvergence = False # check for geometry optimization convergence if section['x_gaussian_geometry_optimization_converged'] is not None: @@ -1154,7 +1154,7 @@ class GaussianParserContext(object): if len([basisset]) > 1: logger.error("Found %d settings for the basis set: %s. This leads to an undefined behavior of the calculation and no metadata can be written for the basis set." % (len(method), method)) else: - backend.superBackend.addValue('basisset', [basisset]) + backend.superBackend.addValue('basis_set', basisset) basissetList = basissetDict.get([basisset][-1]) if basissetWrite: if basissetList is not None: