On Wed, Feb 11, 2015, Hannes Loeffler wrote:
>
> When I use am1bcc to compute the BCC from an AC file with Mulliken
> charges I will get non-equivalenced charges. I thought that I could
> get these when I run antechamber with the -eq switch but this doesn't
> do it. From a quick look through the source code is seems that the
> corresponding code (through a call to identify_equatom) is only
> triggered when -c is either bcc or resp.
I can very well believe that this is true. I'll file this as a
bug-fix/feature enhancement. Thanks for the report.
....dac
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Received on Wed Feb 11 2015 - 05:00:03 PST
