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fix python script for open shell

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This commit is contained in:
Antoine Marie 2023-09-06 11:40:26 +02:00
parent 07208d9b68
commit 8ffa4ff1a8
1 changed files with 3 additions and 4 deletions
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7
PyDuck.py
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@ -50,14 +50,13 @@ f.close()
#Definition of the molecule #Definition of the molecule
mol = gto.M( mol = gto.M(
atom = list_pos_atom, atom = list_pos_atom,
basis = input_basis basis = input_basis,
charge = charge,
spin = multiplicity
) )
#Fix the unit for the lengths #Fix the unit for the lengths
mol.unit=unit mol.unit=unit
#Fix charge and spin
mol.charge=charge
mol.spin=multiplicity
# #
mol.cart = cartesian mol.cart = cartesian