Subject: Slater Basis Set

From: "A. Boufarik" <aboufer2000[at]yahoo.ca>
Date: Tue, 19 Oct 2004 15:34:18 -0400 (EDT)

Greetings all,
 
In the past years, I have seen many people trying to use Slater orbitals as a basis set in the molecular calculations. Two main arguments have been put forward:
[1] Theoretical: Shrodinger equation has solutions that are closer to Slater orbitals that Gaussians. As an example, hydrogen functions all have an exponential terms exp(-x) rather than exp(-x*x)
 
[2] Practical : It has been argued that for CI calculations, we better have a small basis set so to allow scan larger configurations spaces. 
 
Two questions are in my mind :  
 
[1] Have any of the Gaussian experts met a problem for which the basis was too large to be handled during CI. Something that may support statement (2)
 
[2] From a chemistry point of view, is there any benefit for using Slater orbitals. I mean by this, will there be any new physics/chemistry that can only be detected by a Slater basis. Or, is this just another way to do the same old chemistry with an extra 10^(-15) accuracy instead of 10^(-13) with gaussians.
 
Thanks for your comments and ideas,
 
Boufarik 

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