Subject: Slater type orbitals in GAMESS or G94 (II)

From: Pablo Vitoria Garcia <[email-masked]>
Date: Thu, 20 Mar 1997 15:48:13 +0000 (WET)

Hi,

First of all, thanks a lot to Dr. Rudolf Herrmann and Dr. Bruno Manunza, 
who told me to introduce the exponents using the $DATA input card. But I 
was in a hurry when I wrote my previous message about STO basis sets, and I 
think I didn't explain myself clearly. Sorry about that.

The STOs (both in GAMESS and G94) are represented as a (weighted) sum of 
gaussian functions. The exponents for this gaussians can be either input 
or used as given by the program. What I would like to know is: which 
gaussian exponents (and contraction coefficients) should I use to 
reproduce a Slater type orbital (STO) with a particular Slater exponent 
(the factor multiplying -1/r)? 
Are there any table available in the literature? Or is it possible to 
change the Slater exponents (not the Gaussian) within GAMESS or G94?
Should I use other programs that do the calculations in a STO basis 
instead of a Gaussian basis (as GAMESS and G94)?

Thanks a lot for your help

Pablo

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Pablo Vitoria Garcia 
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 4 4647700 Ext. 2450
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