Subject: Semiempirical codes for metal clusters

From: Kim Bolton <[email-masked]>
Date: Mon, 24 Jul 2000 08:12:00 +0200 (MDT)

Dear CCLers,

Can anyone suggest (free) *semiempirical* codes that can be used to
study metal clusters, especially sodium, aluminium and transition
metal (Vanadium) clusters.  I would like to couple this code to our
existing dynamics program so that we can run direct dynamics
simulations of these clusters.  Our previous studies (of molecular
systems) have been based on AM1 and PM3 methods, but I am experiencing
problems with these methods when applying them to the above metal
clusters (V parameters are not available, Na is a 'sparkle' and
converging even the Al dimer to the lowest energy surface is difficult
- using both Gaussian and MOPAC).

I have heard of the PM3(tm) and MNDO/d options but have no experience
with them.  Are they available as free (cheap), small (no too many
other peripherals), userfriendly packages?

Many thanks,
Kim

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