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"Ahlrich 2005" basis set: Warning about normalization and ECP bases

Dmitry Ryndyk
dmitry.ryndyk@mail.ru


I used the basis states from "Ahlrich 2005" set
http://classic.chem.msu.su/gran/gamess/marek/index.htmlhttp://classic.chem.msu.su/gran/gamess/marek/index.html

Typically the following message takes place
*** WARNING! ATOM   1 SHELL    1 TYPE S HAS NORMALIZATION   2.72615345
what does it mean and should I do something?

The other question. For heavy metal atoms the bases are of "DEF2-ECP" type.
How can I us it? Should I write some options to §contrl group or other?

[ This message was edited on Fri Dec 11 '09 at 7:35am by the author ]


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