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GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations
https://gqcg.github.io/GQCP/
GNU Lesser General Public License v3.0
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Double check complex transition 2DM #1068

Open xdvriend opened 7 months ago

xdvriend commented 7 months ago

It is possible that the symmetry used to calculate the NOCI transition 2DM only works for real valued wave functions. This should be checked.