Subject: molecular pseudopotentials

From: [email-masked] (Marketing)
Date: Mon, 25 Apr 94 15:21:14 PDT

Netters,

We are looking at an excess electron interacting with a large closed-shell
system (e.g., an electron tunneling through a protein).
This becomes a one-electron problem if the closed-shell system
is represented by a pseudopotential.

This is very much like effective core potentials for heavy-atom 
calculations, except here we are interested in molecular systems
and do not use basis sets. Atom-centered potentials where the                   
pseudopotential is local (given simply as a function of R) are
available. However, pi systems are not well represented as a sum
of atom-centered functions ... so how would one go about it?

Perhaps something simple akin to a particle in a box over the
region where the pi cloud resides might do?

Any insight, facts, or opinions will be most appreciated.

I will summarize the responses if there is interest.

-Bill
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