From 59b7d7a58fde795c8dfde940a749fbaaf9d03739 Mon Sep 17 00:00:00 2001 From: rosendo <rosendo.valero@gmail.com> Date: Tue, 19 Jul 2016 15:33:06 +0200 Subject: [PATCH] Gaussian parser with ground and excited state energies --- parser/parser-gaussian/parser_gaussian.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py index 4020655..9001e46 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 -- GitLab