Subject: SUMMARY: G94 warning against LANL1DZ

From: [email-masked] (Eric V. Patterson)
Date: Mon, 24 Jul 1995 14:24:40 -0600

A short time ago, I posted a question about the warning in the G94
manual against using the LANL1DZ basis set.  I received several helpful
responses.  The responders all pretty much said the same thing.  The short
answer is:

        LANL1DZ only treats the valence shell electrons specifically. 
LANL2DZ also treats the (n-1)s and (n-1)p electrons specifically.  So,
LANL2DZ has a smaller ECP than LANL1DZ, and is more flexible ("better",
"reliable").  The note in the G94 manual has been included at the request
Jeff Hay.  References to check would be:  P. J. Hay and W. R. Wadt, J.
Chem. Phys. 82, 1985, p. 270, and the next two articles following that one.

        My thanks to all those who helped clear this up for me:
                Ole Swang               [email-masked]
                Andreas Ehlers          [email-masked]
                Mike Frisch             [email-masked]
                Jason Perry             [email-masked]
                H. Tang                 [email-masked]

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From the desk of:
Eric Patterson                               voice:  (608) 262-0599
Department of Chemistry                      FAX:    (608) 262-0381
University of Wisconsin - Madison            email:  [email-masked]
1101 University Ave.
Madison, WI  53706

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