Dear Chris, >> It seems that I am missing the vibrational data from Gaussian g03 files >> now, although it was present under Open Babel 2.3.0. > > I could not find the files in the OrbiMol database and have used files > from the NIST site referenced below. > > On Windows 7 and with versions 2.3.1 and 2.3.2 from the installer and > also with the compiled trunk code, I could read 18 vibrational > frequencies from this file > http://cccbdb.nist.gov/iofiles/c74840m25b17.out (renamed below) > which I think is a Gaussian g03 file. > obabel ethane.g03 -omolden > obabel ethane.g03 -ocml -xp > I don't know whether the molden output is correct, but the cml output is > what I expected. I don't know why you are having difficulties. Could you > point me directly to the files you are using or post one of them.
Interestingly, the vibrational data from the NIST file is parsed without problem here as well. Here is one of the orbimol files (attached) and it fails. > (I guess you mean obabel -ig03 -omolden in your example above?) yes, that was a typo. Mathias
CHCl=CHClt.freq
Description: Binary data
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