More on diffuse basis sets

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More on diffuse basis sets

From: Alessandro Bagno <alessandro.bagno_at_email.domain.hidden>
Date: Fri, 06 Sep 2002 09:06:10 +0200

Hello ADFers,
I also have a problem related to using diffuse functions. I would like
to use a basis including diffuse functions, but in the directories where
such basis sets are defined (.../Special/Vdiff; .../ET...) it is always
stated that they are non-relativistic. Since I am forced to use ZORA
bases for my problem, is there a way out?
Also, is there a special reason for adding diffuse functions only to
very large basis sets like QZ3P etc.? This may be a limitation for
fairly big molecules.
Many thanks

-- 
Alessandro Bagno
ITM-CNR, Sezione di Padova (formerly Centro CNR Meccanismi Reazioni Organiche)
Dip. Chimica Organica, Universita' di Padova, via Marzolo 1 - 35131 Padova (Italy)
tel. +39 0498275660; fax 0498275239
http://www.chfi.unipd.it/home/a.bagno
Received on 2002-09-06 10:12:55

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