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fixes #1064, dir for dftd3 of one atom

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loriab committed Jun 30, 2018
1 parent 8b77aed commit 8eabf5100e2704abd15ffcdc0198566429e1ecc5
Showing with 1 addition and 0 deletions.
  1. +1 −0 psi4/driver/qcdb/interface_dftd3.py
@@ -198,6 +198,7 @@ def run_dftd3(mol, func=None, dashlvl=None, dashparam=None, dertype=None, verbos
# We seem to have a problem with one atom, force the correct result
if numAtoms == 1:
os.chdir(current_directory)
dashd = 0.0
dashdderiv = core.Matrix(1, 3)

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