From owner-chemistry@ccl.net Tue Jul 29 13:16:00 2008 From: "Mikael Johansson mpjohans]|[chem.au.dk" To: CCL Subject: CCL:G: n=4 electron basis set for Au Message-Id: <-37441-080729131156-4310-HdX8MIWNneCoXK+O0thGxA===server.ccl.net> X-Original-From: Mikael Johansson Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; DelSp="Yes"; format="flowed" Date: Tue, 29 Jul 2008 18:10:29 +0200 MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mpjohans-#-chem.au.dk] Hello Norma and All! On Tue, 29 Jul 2008 "Norma L Rangel Norma.Rangel%Tue 29 Jul 2008 =20 15:36:20 CESThemail.tamu.edu" wrote: > The Gold atom in the LANL2DZ uses only 19 ("valence") electrons > is there a systematic and/or practical way to extend the valence =20 > electrons with the n=3D4 shell? or something that includes the 4f14 =20 > electrons too. > or even better is there already a basis and ECP that already =20 > includes the n=3D4 in the valence? I'm not aware of a standard 46 electron ECP for gold in connection =20 with Gaussian basis sets either, but assuming you are doing DFT, ADF =20 could be an option. With ADF, you can do ZORA calculations either =20 fully all-electron, as well as with frozen cores of 46 (4d frozen) or =20 60 (4f frozen) electrons. At least it should give some indication on =20 the importance of unfreezing 4f. I suspect that trying to represent scalar relativistic effects with a =20 very small core ECP on gold, without additional measures to account =20 for relativity, could be problematic. I'm no expert on ECP's, so =20 someone correct me if I'm wrong here. Have a nice day, Mikael J. http://www.iki.fi/~mpjohans ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.