Subject: Density Functional Codes

From: "David Buttar" <[email-masked]>
Date: Tue, 28 Jul 1998 11:00:33 +0100

We are currently considering purchasing a code that will enable us to perform
DFT calculations. I would like to ask if anyone has any comments on the
following queries,

[1]. Relative performance of Gaussian98, Cadpac, Unichem, ADF etc.

[2]. The literature would indicate that the B3LYP functional is currently one
of the most popular approaches to use, is this preferable to non-hybrid
functionals such as BLYP.

[3].  The suitability of the methods to study structures and binding energies
of transition metal complexes and organic reaction profiles.

Any thoughts or comments would be welcome,

Thanks,
       David.

-- 
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