Subject: MOPAC93 alkali metal parametrization

From: [email-masked] (Mathias Brock)
Date: Fri, 4 Feb 1994 14:02:55 +0100 (MEZ)

Dear netters,

sorry for the last empty message (a bug caused by our elm-system).
I hope your attention will still be existing today.

My last question was:
Does anybody know about papers dealing with MOPAC-parametrisation of
alkaline, earth-alkaline (or transition) metals (ions or pure metals),
which are not yet included in MOPAC93 ?

In history of semiempirical calculation the right representation of
ions (mostly electrostatic behaviour) was oversimplified. In some case
these ions were reduced to point charges, on the other hand much too high
charge transfer towards the ions was calculated.

Thank you in advance.

Mathias Brock
[email-masked]