I've been playing around with different file formats in obabel and I've noticed it's not reading the charge of the molecule from a Gaussian 09 log file. As an example I used CH3-. When I tried to convert the output of a single point calculation to a mol file it didn't read the charge and instead said the multiplicity was 2. When I tried to change this manually and convert to another file format it said there was an error in the charge line. I've attached the files I was using. Any idea what might be causing this and what I can do to fix it? Cheers Ellen
CH3_edited.mol
Description: CH3_edited.mol
Description: CH3.g09
Description: CH3.mol------------------------------------------------------------------------------_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
