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  • #28
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Created Jun 17, 2021 by Jingxiang Zou@jxzou💬

ERROR (MOLLAB), MOLECULE label SIR IPH not found on unit

I tried to calculate nuclear shielding constants using CASCI, but got an error
*** ERROR (MOLLAB), MOLECULE label SIR IPH not found on unit 11

The output file is attached. Thank you! CASCI_NMR.zip

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