Scheduled maintenance on Monday 2019-06-24 between 10:00-11:00 CEST

Gaussian parser with ground and excited state energies

parent 5541fb80
......@@ -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
......
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