> It would be nice to have the internal coordinate format for qchem included.
Sorry for the delay. I think you're asking to specify internal coordinates for
qchem input?
Thanks,
-Geoff
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I coded a workaround.
However, I would like to make a suggestion for a future babel release, if I
may:
It would be nice to have the internal coordinate format for qchem included.
Thank you!
Markus
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http://forums.openbabel.org/sd-to-mopin-conversion-molecular-charge
Dear all:
How do I transfer the molecular charge from a sd file to a mopin file?
For a gaussian input file charge and multiplicity are transferred.
I should add that the sd file does not have a charge property but a M CHG
line.
Any suggestions are highly appreciated.
Thanks,
Markus
P.S. I am runnin
