Dear Erik, SCM, and ADF-List,
looking through the ADF database, I notice that ZORA/TZP/U.5d and
ZORA/TZ2P/U.5d are identical at the TZP (IV) level. (I haven't yet had
the chance to check but I assume the same is true for other elements as
well, and it might or might not apply to the regular basis sets, too.)
This conforms to the way it used to be in the previous releases where
'IV' existed for all elements but 'V' only for the upper part of the
periodic table. However, it contradicts the current documentation in the
'README' file, and I find it to be highly misleading in any case -- we
found out about this by mere accident only.
Thank you very much!
Best regards, Georg
-- ========================================================== Dr. H. Georg Schreckenbach Department of Chemistry and Biochemistry, Concordia University Montreal, Quebec, Canada, H3G 1M8 phone: (+514) 848-3352; FAX: (+514) 848-2868 schrecke_at_alcor.concordia.ca http://www.geocities.com/gschreckenbach/ ==========================================================Received on 2002-05-16 18:00:10
This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET