Subject: Re: CCL:Convert MOs between G98/Jaguar and GAMESS

From: Geoff Hutchison <[email-masked]>
Date: Fri, 23 Nov 2001 09:38:08 -0600 (CST)

On Thu, 22 Nov 2001, Christoph Nimptsch wrote:

> >  Hi, all! I'd like to convert MOs from G98/Jaguar calculations to GAMESS's
> > $vec format. Does any one know where to find a program or scripts to do so?
> > Thanks!
> Have you tried Babel? It is free and can convert a number of file formats
> into each other.

While Babel is a nice program, it does not convert anything beyond
cartesian coordinates (and atom and bond types if one of the formats uses
these).  It does not attempt to deal with things like total charge, spin,
orbital energies, MOs/eigenvectors, etc.

Now it might be nice to figure out ways to add these "on top" of Babel,
but that's a different story.

--
-Geoff Hutchison		<[email-masked]>
Marks/Ratner Groups		(847) 491-3295
Northwestern Chemistry		<http://www.chem.nwu.edu>