diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py index 402065515eddba9ee670d30d5e63f2695d73dc03..9001e46a466ddd27ce07b2eaf658e2bf051c9777 100644 --- a/parser/parser-gaussian/parser_gaussian.py +++ b/parser/parser-gaussian/parser_gaussian.py @@ -491,8 +491,6 @@ class GaussianParserContext(object): Check for convergence of geometry optimization. """ # write SCF convergence and reset - backend.addValue('x_gaussian_single_configuration_calculation_converged', self.scfConvergence) - backend.addValue('energy_total', self.scfenergyconverged[-1]) backend.addValue('single_configuration_calculation_converged', self.scfConvergence) self.scfConvergence = False # start with -1 since zeroth iteration is the initialization