On Tue, 15 Sep 2015 17:29:45 +0300
Sofia Vasilakaki <svasilak.chem.uoa.gr> wrote:
> Ok. I thought you could use it separately using:
>
> sqm [-O] -i <input-file> -o <output-file>
>
> as it has been described in the manual.
Of course, you can. Antechamber produces the input file (sqm.in) for
you but running this would only give you the optimised structure and a
set of Mulliken charges. You would then have to create an AC file from
the sqm output and run it through am1bcc to obtain the charges.
Alternatively, you can create input for the other QM packages.
Antechamber can convert between quite a few input and output formats.
Cheers,
Hannes.
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Received on Tue Sep 15 2015 - 08:00:05 PDT
