SUMMARY: G94 warning against LANL1DZ

[patterson %-% at %-% chem.wisc.edu (Eric V. Patterson)]

         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               oles %-% at %-% kjemi.uio.no
                 Andreas Ehlers          ehlers %-% at %-% iodine.chem.vu.nl
                 Mike Frisch             frisch %-% at %-% lorentzian.com
                 Jason Perry             jkp %-% at %-% anny.psgvb.com
                 H. Tang                 tang %-% at %-% kitten.chem.uh.edu
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 Eric Patterson                               voice:  (608) 262-0599
 Department of Chemistry                      FAX:    (608) 262-0381
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