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Now checking if freq or numfreq is in main before reading the vibrati…
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…onal data
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YHordijk committed May 24, 2024
1 parent e1f1693 commit 3aa1559
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/tcutility/results/orca.py
Original file line number Diff line number Diff line change
Expand Up @@ -221,7 +221,7 @@ def get_calc_settings(info: Result) -> Result:
# determine if the wavefunction are unrestricted or not
ret.unrestricted = any(tag in main for tag in ["uhf", "uno"])
ret.used_qros = info.input.sections.mdci.UseQROs and info.input.sections.mdci.UseQROs.lower() == "true"
ret.frequencies = "freq" in main
ret.frequencies = "freq" in main or 'numfreq' in main
ret.charge = int(info.input.system.charge)
ret.spin_polarization = int(info.input.system.multiplicity) - 1
ret.multiplicity = int(info.input.system.multiplicity)
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