Arkane: add check for iop(2/9=2000) in Gaussian load geometry #2758
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sevyharris
commented
Feb 13, 2025
arkane/ess/gaussian.py
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| iop2_9_equals_2000 = False | ||
| with open(self.path, 'r') as f: | ||
| line = f.readline() | ||
| while line != '': | ||
| if '2/9=2000' in line: | ||
| iop2_9_equals_2000 = True |
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This is the wrong place in the code for the check. It isn't about the Cartesian coordinates-- it's the fact that the Hessian isn't consistent with those Cartesian coordinates, so move this to the load_force_matrix function
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Motivation or Problem
By default, Gaussian only prints Cartesians in the input orientation for small cases. Add a check for the IOP(2/9=2000) keyword so users don't get tripped up like I did here: #2757 with coordinates that don't match the Hessian.
Description of Changes
I added a check for the IOP(2/9=2000 keyword) when loading the geometry. If the molecule has 14+ atoms (this seems to be the threshold according to my experiments), this will raise a LogError if the keyword hasn't been specified.
Testing
I tested this using one Gaussian logfile that has the IOP and one that doesn't.
conformer_0002_iop.log
conformer_0002_no_iop.log