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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 11 months ago

xdvriend commented 11 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.