On Fri, Oct 23, 2020, Kenneth Huang wrote:
>
>Given the description in the manual as the DRMS being the RMS of the
>Cartesian elements of the gradient, I'm assuming that's from the new
>minimized function/previous function that the minimizer arrives at, and
>not tied to the system coordinates (ie, RMS from one step to the next
>minimized step)?
I'm not understanding what you mean by "new minimized function/previous
function". The "RMS" reported in minimization is the root-mean-square
of the elements of the gradient vector for the step being reported. It
has no dependence on the coordinates of the system.
....dac
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Received on Fri Oct 23 2020 - 06:00:06 PDT
