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polyluxus / tools-for-g09.bash

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
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Conversion error in Open Babel fails g09.chk2xyz #4

Closed polyluxus closed 6 years ago

polyluxus commented 6 years ago

In rare occasions g09.chk2xyz fails due to the following error in Open Babel:

==============================
*** Open Babel Error  in FCHKFormat::ReadMolecule()
  Could not read the dipole moment from line #2523.
0 molecules converted

This error corresponds to the methyl radical frequency calculation, but has been consistently observed for other doublet molecules. The corresponding optimisation works fine.

https://github.com/openbabel/openbabel/issues/1730

polyluxus commented 6 years ago

Might be an issue with Gaussian.
Since this version is deprecated now, there is no reason to follow up on this. The issue is not present in Gaussian 16.