Re: RE: ORGLIST: looking for a suitable journal

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From: G. Robert Shelton (rshelton$##$chem.ufl.edu)
Date: Mon May 13 2002 - 11:28:56 EDT

Sorin,

I would use b3lyp/lanl2dz. If you need something even more accurate, you
will still need to use the lanl2dz basis set for the metal, but the
smaller atoms (carbon) you could use a larger more diffuse basis set than
the default for lanl2dz (which is something like D95).

-Bob

G. Robert Shelton
Graduate Student
Department of Chemistry
University of Florida

"While stuck on this planet, take nothing but photographs, leave nothing
but footprints, kill nothing but time."

"The world isn't run by weapons anymore, or energy, or money. It's run by
little ones and zeroes, little bits of data. It's all just electrons."

On Mon, 13 May 2002, Sorin Filip wrote:

> Dear list members,
>
> Could you suggest which is the best computational method for the estimation of HOMO energies of some zinc ketone and ester
> enolates ?
>
> Thank you,
> Sorin
>
>
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