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Describe the bug
When the input file define a DFT closed-shell wavefunction and NMR hyperfine coupling is requested, NWChem does compute just the ground-state energy.
To Reproduce
Steps to reproduce the behavior:
Attach all the input files required to run. hybug.nw.txt
Expected behavior
The code should either stop, asking the user to use an open-shell wavefunction, or take corrective action by switching to an open-shell wavefunction.
The text was updated successfully, but these errors were encountered:
Describe the bug
When the input file define a DFT closed-shell wavefunction and NMR hyperfine coupling is requested, NWChem does compute just the ground-state energy.
To Reproduce
hybug.nw.txt
Expected behavior
The code should either stop, asking the user to use an open-shell wavefunction, or take corrective action by switching to an open-shell wavefunction.
The text was updated successfully, but these errors were encountered: