Re: Semi-empirical codes
1) Has anybody conducted a study regarding the ability of MNDO/AM1/PM3
to predict dipole moments well? This might identify atoms/molecules
that are notoriously bad (such as -NO2), or suggest atoms that might
be reparameterized (Rzepa with N/AM1, P with others, etc.). Is
anybody aware of in-house parameter changes that improve things?
2) Is there any desire to refit AM1 or PM3 on an atom-by-atom
basis? I realize that this would be a lot of work, but if there are
"known" problems... When d-orbitals enter into the semi-emp universe,
this would be a good time to retackle the params, especially since the
horsepower of machines has staggeringly improved since most of the
initial work.
Comments are welcome, especially if "famous" code authors are watching
the net...
Joe Leonard
jle (+ at +) world.std.com
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