On Fri, Jun 13, 2014, Kshatresh Dutta Dubey wrote:
> Therefore, I guess
> that even assigning min=1 keyword, Gaussian is not optimizing the system
> and only computing its energy (as single point calculations).
This is correct. However, during the course of a QM/MM minimization, Gaussian
will be called up to do this single-point calculation many times; (the output
files from such runs may over-write each other).
....dac
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Received on Fri Jun 13 2014 - 12:30:02 PDT
