Subject: Re: CCL:summary on Ni basis set

From: George Vacek <[email-masked]>
Date: Tue, 19 Oct 1999 10:25:35 -0700 (PDT)

On Mon, 18 Oct 1999, angelo vargas wrote:

> here are the answers (11) to my enquiry on a good gaussians Ni basis
> set.
> I thank the authors of the answers for their help.

Angelo

Sorry I didn't respond sooner.  I only noticed your summary, not the
original post.  As several respondants pointed out, the real issue is
most likely the initial guess, not the basis set itself.  The Jaguar
Quantum Chemistry package has a high quality initial guess specifically
designed for systems containing transition metals.  The success rate of 
this initial guess is phenomenal compared with the Huckel guess that's used
in Gaussian, for instance.

The method and some results are published in:
G. Vacek, J.K. Perry and J.-M. Lanlois, Chem. Phys. Lett., 310 (1999) 
pp189-94.

You should also be able to get an evaluation copy of the program to 
try it out for your systems.  Information on that can be found at the
Schrodinger web site.  http://www.schrodinger.com/

Regards,
George

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