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22 include constraints and ghost atoms from gaussian output files in the new com files #185

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hklem
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@hklem hklem commented Jan 25, 2024

Functionality to include frozen atom flags for a Gaussian optimization. Adds --freeze flag to qprep module and enables qcorr to detect frozen flags and passes that information to qprep if the calculation did not successfully complete.

@hklem hklem closed this Feb 2, 2024
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include constraints and ghost atoms from Gaussian output files in the new com files
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