On Thu, Dec 10, 2009, Andreas Goetz wrote:
>
> The SCF has been tightly converged in all cases. Not perfect but quite
> good agreement I would say. I will see if I can get hold of atomic units
> data since this would eliminate all potential differences that might
> stem from the use of different physical constants.
Talk to Ross about this! Unlike ab initio models, conventional
semiempirical models are *defined* in eV units, and one cannot really avoid
consideration of physical constants if extremely accurate comparisons are to
be made.
Nevertheless, your results convince me that we are doing OK with sqm.
...dac
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Received on Fri Dec 11 2009 - 06:30:08 PST
