From owner-chemistry: at :ccl.net Mon Jul 24 15:42:23 1995 Received: from audumla.students.wisc.edu for patterson(+ at +)chem.wisc.edu by www.ccl.net (8.6.10/930601.1506) id PAA01874; Mon, 24 Jul 1995 15:24:28 -0400 Received: from [144.92.91.188] by audumla.students.wisc.edu; id OAA25965; 8.6.9W/42; Mon, 24 Jul 1995 14:24:22 -0500 Message-Id: <199507241924.OAA25965 \\at// audumla.students.wisc.edu> Date: Mon, 24 Jul 1995 14:24:40 -0600 To: chemistry _-at-_)ccl.net From: patterson _-at-_)chem.wisc.edu (Eric V. Patterson) Subject: SUMMARY: G94 warning against LANL1DZ 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 ============================================================================== From the desk of: Eric Patterson voice: (608) 262-0599 Department of Chemistry FAX: (608) 262-0381 University of Wisconsin - Madison email: patterson %-% at %-% chem.wisc.edu 1101 University Ave. Madison, WI 53706 ============================================================================ ==