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1 parent a041fde commit 773b112Copy full SHA for 773b112
arkane/statmech.py
@@ -575,6 +575,8 @@ def create_log(log_path, check_for_errors=True):
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# and the zero point energy scaling factor, see https://pubs.acs.org/doi/10.1021/ct100326h Section 3.1.3.
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zpe_scale_factor = self.frequencyScaleFactor / 1.014
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+ e_electronic_with_corrections, zpe = 0, 0
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+
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logging.debug(' Reading energy...')
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if e0 is None:
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if e_electronic is None:
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