On Wed, Jul 6, 2016 at 2:22 PM, Fabrício Bracht <fabracht1.gmail.com> wrote:
> Hello. How do I get the -m flag to work in antechamber? When I type the
> following command, I get
>
> antechamber -fi pdb -fo mol2 -i SO.pdb -o SO_pre.mol2 -c bcc -pf y -m 2 -nc
> -1
>
sqm can only handle singlets. If you have a doublet (or higher multiplet)
you need to use an ab initio code instead. If you wish to use antechamber,
that means Gaussian.
HTH,
Jason
--
Jason M. Swails
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Received on Wed Jul 06 2016 - 14:00:01 PDT
