On Thu, Oct 12, 2023, Suitian Lai via AMBER wrote:
>I want to calculated the single point energy of a water molacular in
>DFTB3 level by sqm. The output of sqm contains "Total Energy" and "SCF
>Energy". Can someone explains the meaning of these two energy? Which is the
>single point energy of the water?
"SCF energy" is the electronic structure energy computed by the QM model you
chose. "Total energy" is the sum of that plus any MM components in your
system. The total energy is the sum of the components (except for kinetic
energy) that are printed out: you should be able to do the sum by hand to
see how things add up.
...good luck...dac
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Received on Thu Oct 19 2023 - 09:00:02 PDT
