Qadir K. Timerghazin q_timerg at
Tue Jan 8 18:22:43 GMT 2002

Dear all,

It seems to me that there is some ambiguity for ECP46MDF basis set for
4th row elements, iodine specifically: the ECP46MDF ECP/BS defined in
MOLPRO 2000.1 is identical with ECP which was published before in
"Pseudopotentials of the Stuttgart/Bonn group" web site. But now the
definition of ECP46MDF is changed in the Stuttgart/Bonn group site -
now it is the new MCDHF pseudopotential with CPPs and new BS. It
seems that there were some reasons to remove old ECP/BS from the site
completely. Also, how to refer to these two ECPs in short: old one as
"ECP46MDF" and the new one "MCDHF ECP46MDF"

Best regards,
 Qadir Timerghazin                        mailto:q_timerg at

Qadir K. Timerghazin                 * Kadyr K. Timergazine
Centre for Research                  * Centre de Recherche en
in Molecular Modeling                * de Modйlisation Molйculaire
Concordia University                 * Universitй Concordia
1455 De Maisonneuve Blvd St. West,   * 1455 Bvd De Maisonneuve Ouest
Montreal, Quebec,                    * Montrйal, Quйbec,
CANADA H3G 1M8                       * CANADA H3G 1M8
Room: 1034-1                         * Salle: 1034-1
Phone: (514) 848 3360                * Tel: (514) 848 3360

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