ECP46MDF ?

[Qadir K. Timerghazin]

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 alcor.concordia.ca

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Qadir K. Timerghazin                 * Kadyr K. Timergazine
Centre for Research                  * Centre de Recherche en
in Molecular Modeling                * de Modйlisation Molйculaire
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Concordia University                 * Universitй Concordia
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