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Re: SBKJC

Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com


Dear David
The SBKJC ECP is available for Li-Rn atoms not for heavier atoms. Also for K to Rn the relativistic effects are included. For more information please see this article:
W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, “Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms,” Can. J. Chem., 70 (1992) 612-30.
Also this article is free for download from this site:
http://pubs.nrc-cnrc.gc.ca/rp-ps/inDetail.jsp?jcode=cjc&lang=eng&vol=70&is=2

Best Wishes


On Tue Mar 29 '11 4:39pm, David G. wrote
----------------------------------------
>Dear All

>Were "relativistic effects" included in internal SBKJC ECP of Firefly especially for very heavy atoms ?

>Kind Regards
>David  


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