Commit 59b7d7a5 authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
Browse files

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
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment