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fix python script for open shell
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@ -50,14 +50,13 @@ f.close()
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#Definition of the molecule
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#Definition of the molecule
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mol = gto.M(
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mol = gto.M(
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atom = list_pos_atom,
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atom = list_pos_atom,
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basis = input_basis
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basis = input_basis,
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charge = charge,
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spin = multiplicity
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)
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)
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#Fix the unit for the lengths
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#Fix the unit for the lengths
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mol.unit=unit
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mol.unit=unit
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#Fix charge and spin
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mol.charge=charge
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mol.spin=multiplicity
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#
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#
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mol.cart = cartesian
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mol.cart = cartesian
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