Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly


Amir Nasser Shamkhali

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:

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

[ Previous ] [ Next ] [ Index ]           Fri Apr 1 '11 3:48am
[ Reply ] [ Edit ] [ Delete ]           This message read 1765 times