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Allow for setting of NBO path in Q-Chem settings #955

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merged 6 commits into from
Sep 18, 2023
Merged

Allow for setting of NBO path in Q-Chem settings #955

merged 6 commits into from
Sep 18, 2023

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen commented Sep 18, 2023 •
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Closes #920.

@Andrew-S-Rosen Andrew-S-Rosen changed the title Allow for setting of NBO path Allow for setting of NBO path in Q-Chem recipes Sep 18, 2023
@Andrew-S-Rosen Andrew-S-Rosen changed the title Allow for setting of NBO path in Q-Chem recipes Allow for setting of NBO path in Q-Chem settings Sep 18, 2023
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Review requested from @samblau.

samblau
samblau approved these changes Sep 18, 2023
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Looks great!

@Andrew-S-Rosen Andrew-S-Rosen merged commit 3217870 into main Sep 18, 2023
@Andrew-S-Rosen Andrew-S-Rosen deleted the nbo_path branch September 18, 2023 22:01
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@samblau samblau samblau approved these changes

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Outline necessary Q-Chem environment variables to specify
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