From chemistry-request: at :ccl.net Wed Nov 10 11:22:58 2004 Received: from mb1i1.ns.pitt.edu (mb1i1.ns.pitt.edu [136.142.11.139]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAAGMw0l002604 for ; Wed, 10 Nov 2004 11:22:58 -0500 Received: from Drude ([136.142.60.48]) by pitt.edu (PMDF V6.2-X27 #30902) with SMTP id <01LH2GHD5JN0002CTM(at)mb1i1.ns.pitt.edu> for chemistry(at)ccl.net; Wed, 10 Nov 2004 11:36:18 -0500 (EST) Date: Wed, 10 Nov 2004 11:36:20 -0500 From: Brad Tsai Subject: CCL: Stuttgart's one electron pseudopotential for Au To: chemistry(at)ccl.net Message-id: <001701c4c743$68a422a0$303c8e88#* at *#Drude> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Mailer: Microsoft Outlook Express 6.00.2900.2180 Content-type: multipart/alternative; boundary="----=_NextPart_000_0014_01C4C719.7FC36C40" X-Priority: 3 X-MSMail-priority: Normal X-Spam-Status: No, hits=4.0 required=7.5 tests=HTML_30_40,HTML_MESSAGE, NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0014_01C4C719.7FC36C40 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCLers,=20 Could anyone point out the corresponding valence basis set of Au for = Stuttgart's ECP78SHF? I can find the basis set on their website for the = 78 core-electron, but cannot find any basis set for the last valence = electron. Should I use other valence electron basis set, like ECP60MHF? = or I just simply miss something=20 Really appreciate if anyone who has experience can provide some = information. Best regards, -Brad Tsai ------=_NextPart_000_0014_01C4C719.7FC36C40 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear CCLers,

Could anyone point out the = corresponding valence=20 basis set of Au for Stuttgart's ECP78SHF? I can find the basis set on = their=20 website for the 78 core-electron, but cannot find any basis=20 set for the last valence electron. Should I use other valence = electron=20 basis set, like ECP60MHF? or I just simply miss something

Really appreciate if anyone who has = experience can=20 provide some information.

Best regards,

-Brad Tsai

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