Subject: Re: CCL:d-aug-cc-pVDZ for sulphur

From: uccatvm <[email-masked]>
Date: Thu, 6 Jul 2000 11:04:03 +0100 (BST)

Dear Daniel,

> Where can I find the coefficients of the d-aug-cc-pVDZ basis
> set for sulphur?  I have checked the EMSL data base but that
> basis set for sulphur is lacking.

The d-aug-cc-pVnZ sets can be easily derived from the aug-cc-pVnZ
sets by addition of an extra diffuse function for each angular
momentum symmetry present in the set (in your case: s,p,d). The 
exponents of the additional functions are given by alpha*beta (for
d-aug-cc-pVnZ), alpha*beta*beta (for t-aug-cc-pVnZ), etc.. Alpha 
is the exponent of the diffuse function in the aug-cc-pVnZ, and beta
is the ratio of the exponents of the two most diffuse functions in
this set (beta < 1). 

See Woon and Dunning, J.Chem.Phys. 103, 4572 (1995).

And also:
Van Mourik, Wilson, and Dunning, Mol.Phys. 96, 529 (1999) Appendix.

HTH,

Tanja
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     Tanja van Mourik                                                
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