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NMR hyperfine when wavefunction is closed-shell #788

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edoapra opened this issue May 30, 2023 · 1 comment
Closed

NMR hyperfine when wavefunction is closed-shell #788

edoapra opened this issue May 30, 2023 · 1 comment
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@edoapra @ngovind
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edoapra commented May 30, 2023

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

  1. Steps to reproduce the behavior:
  2. 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.
@edoapra edoapra added the bug label May 30, 2023
edoapra added a commit to edoapra/nwchem that referenced this issue May 30, 2023
@edoapra
hyperfine coupling: stop when wavefunction is closed-shell nwchemgit#788
8e650d4
edoapra added a commit to edoapra/nwchem that referenced this issue May 30, 2023
@edoapra
hyperfine coupling: stop when wavefunction is closed-shell nwchemgit#788
8ad1290
@edoapra edoapra mentioned this issue May 30, 2023
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edoapra commented Jun 2, 2023

fix committed to master

@edoapra edoapra closed this as completed Jun 2, 2023
edoapra added a commit to edoapra/nwchem that referenced this issue Oct 4, 2023
@edoapra
hyperfine coupling: stop when wavefunction is closed-shell nwchemgit#788
e22ac2b
edoapra added a commit to edoapra/nwchem that referenced this issue Oct 4, 2023
@edoapra
hyperfine coupling: stop when wavefunction is closed-shell nwchemgit#788
3429a54
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