Subject: Re: CCL:LARGE Gaussian Basis Set

From: Tanja van Mourik <t.vanmourik{at}ucl.ac.uk>
Date: Thu, 21 Oct 2004 19:28:09 +0100 (BST)

Hi Boufarik,
>  
> Can anybody point me to where can I find a large basis set with polarization orbitals for hysdrogen. I have used a Huzinaga \-like basis
> [6s3p/4s3p] but the computed polarization is still not satisfactory. I wonder if anybody can suggest a basis set including D orbitals.

Have you looked at the EMSL basi set library? See:
http://www.emsl.pnl.gov/forms/basisform.html

You could for example have a look at the correlation consistent basis 
sets, (aug)-cc-(wC)VnZ. From triple zeta (n=T) these contain d functions
on hydrogens.

Best wishes,

Tanja
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   Tanja van Mourik                                                
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   Chemistry Department 
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