Well our collaborator was using a version downloaded from the obabel site...so it should be the same version. Anything I try to compile directly from the obabel download site seg faults when reading gamess log files.
I have already submitted a bug report for that issue. Now, for the imaginary frequencies blocking an accurate read of ICHARG, it would be helpful if you could point me to where this value is actually set. There are two instances in the log file where this value is printed. However, in the obabel code there I can find only one instance of a read that is looking for this value. Brian ________________________________ From: Geoffrey Hutchison <geoff.hutchi...@gmail.com> Sent: Monday, November 4, 2019 1:11:02 PM To: Bennion, Brian <benni...@llnl.gov> Cc: openbabel-discuss@lists.sourceforge.net <openbabel-discuss@lists.sourceforge.net> Subject: Re: [Open Babel] issues reading recent gamess output for charge However, a collaborator sent us source code that for some version of obabel that actually reads the output Patches are always welcome. :-) The issue at this point is that it fails to read the charge data of the molecule correctly IF the log file contains hessian data where there are imaginary frequencies. I've never heard of that bug, and I don't see it on GitHub. Bug reports are also welcome. :-) Thanks, -Geoff
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