Hi Adrian,
Yes. I agree that absolute energies are not necessarily informative, and that it takes a rather large absolute energy for the error to manifest in terms of kcal/mol.
I guess, then, the only other question is that of forces - but again, I suppose, the QM force would have to be very large, both absolutely and relative to the other components of the force, for the difference to become important. Now that I look at it, I suppose two parts in 100,000 is not such a big deal.
Ben
On 2/9/2010, at 1:50 p.m., Adrian Roitberg wrote:
> Dear Ben
> I would make the strong claim that the absolute energy is pretty
> irrelevant. I would only look at relative energies. In that case, while
> your argument still holds in principle, it is clear that we will be
> talking about meV and not millions...
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Received on Fri Sep 03 2010 - 07:00:05 PDT
