From owner-chemistry %-% at %-% ccl.net Wed Sep 14 16:30:41 2005
From: "CCL" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: double vs. split valence basis sets
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X-Original-From: "Shobe, David" <dshobe|-|sud-chemieinc.com>
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Date: Wed, 14 Sep 2005 15:48:25 -0400
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Sent to CCL by: "Shobe, David" [dshobe|-|sud-chemieinc.com]
> Am I splitting hairs here or ...
No, you're doubling hairs. ;-)

Usually when the "zeta" value is mentioned, it is zeta for the valence AO's.   There may be times when it is necessary to make the distinction, but you can easily say the basis is double-zeta in the core AO's and triple-zeta in the valence AO's.

--David Shobe, Ph.D., M.L.S.
Süd-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a firewall.



-----Original Message-----
> From: owner-chemistry|-|ccl.net [mailto:owner-chemistry|-|ccl.net] 
Sent: Wednesday, September 14, 2005 12:49 PM
To: Shobe, David
Subject: CCL: double vs. split valence basis sets


Sent to CCL by: Joslyn Y Kravitz [jyudenfr*|*umich.edu] Hello all,

I have a question of semantics that I would appreciate opinions on. I have frequently seen the 6-31G* type basis sets referred to as double-zeta basis sets. Technically, they are not double zeta basis sets, but rather are split-valence basis sets because they don't use two basis functions for the core orbitals. Am I splitting hairs here or is it actually important that the distinction is made?

Thanks,
Joslyn Kravitz