From chemistry-request@ccl.net Thu Jan 6 10:29:27 2005 Received: from mm02snlnto.son.sandia.gov (mm02snlnto.sandia.gov [132.175.109.21]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j06FTPKD028981 for ; Thu, 6 Jan 2005 10:29:25 -0500 Received: from 132.175.109.4 by MM01SNLNTO.son.sandia.gov with ESMTP ( Tumbleweed MMS SMTP Relay 01 (MMS v5.6.3)); Thu, 06 Jan 2005 08:46:19 -0700 X-Server-Uuid: 2C1074A8-2B28-4DE3-9F7D-FF40AE090BA2 Received: from ES22SNLNT.srn.sandia.gov (ec03snlnt.sandia.gov [134.253.164.158] (may be forged)) by mailgate2.sandia.gov ( 8.12.11/8.12.11) with ESMTP id j06FkFWF012627 for ; Thu, 6 Jan 2005 08:46:18 -0700 (MST) Received: from smtps.sandia.gov ([134.253.164.132]) by ES22SNLNT.srn.sandia.gov with Microsoft SMTPSVC(6.0.3790.211); Thu, 6 Jan 2005 08:46:16 -0700 Received: from [134.253.242.115] ([134.253.242.115]) by smtps.sandia.gov over TLS secured channel with Microsoft SMTPSVC(6.0.3790.211); Thu, 6 Jan 2005 08:46:16 -0700 MIME-Version: 1.0 Message-ID: <2E39D967-5FFA-11D9-B3AE-000A95823962!at!sandia.gov> To: CHEMISTRY!at!ccl.net From: "Rick Muller" Subject: DFT code with KLI Date: Thu, 6 Jan 2005 08:46:50 -0700 X-Mailer: Apple Mail (2.619) X-OriginalArrivalTime: 06 Jan 2005 15:46:16.0092 (UTC) FILETIME=[DB635DC0:01C4F406] X-PMX-Version: 4.7.0.111621, Antispam-Engine: 2.0.1.0, Antispam-Data: 2005.1.5.42 X-WSS-ID: 6DC382C117W1183341-01-01 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed X-Spam-Status: No, hits=3.0 required=7.5 tests=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 I'm trying to debug a DFT code that uses a KLI density functional. Does anyone know of a working, open source DFT code that has KLI implemented? Such a code would significantly reduce my debugging time. Thanks in advance. Rick Rick Muller rmuller!at!sandia.gov From chemistry-request@ccl.net Thu Jan 6 12:03:14 2005 Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j06H3BKD001589 for ; Thu, 6 Jan 2005 12:03:12 -0500 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2655.55) id ; Thu, 6 Jan 2005 15:20:57 -0300 Message-ID: <4DB0991764FED5119A2A000475B057CA1C58E1.-at-.correio.cetem.gov.br> From: Ian Hovell To: "'chemistry'" Subject: CCL: TZ2P basis set and Bromine Date: Thu, 6 Jan 2005 15:20:56 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2655.55) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C4F41C.77306B20" X-Spam-Status: No, hits=2.0 required=7.5 tests=HTML_FONTCOLOR_UNKNOWN, HTML_MESSAGE,LINES_OF_YELLING 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 message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C4F41C.77306B20 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCLers, I recently made inquiries about the TZ2P basis set for use in Gaussian. = I have managed to find and use, thanks to the group in particularly = Wolfgang Roth, data for several atoms. I would like to know if anyone knows of a = TZ2P (or quality equivalent) basis set for Bromine =20 TIA =20 Ian Hovell - Ph.D.=20 NUCLEO DE MODELAGEM MOLECULAR-NMM=20 Centro de Tecnologia Mineral - CETEM=20 Ministerio da Ci=EAncia e da Tecnologia- MCT=20 Avenida Ip=EA, No 900 - Cidade Universitaria=20 Ilha do Fund=E3o Rio de Janeiro RJ Brasil=20 CEP 21941-590=20 tel 00 55 (xx) 3865 7344 ou 3865 - 7216=20 Fax 00 55 (xx) 22602837 ou 2290-4286=20 e-mail hovell.-at-.cetem.gov.br =20 ------_=_NextPart_001_01C4F41C.77306B20 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear = CCLers,

I recently made inquiries about the TZ2P = basis set for use in Gaussian. I have managed to find and use, thanks to the = group in particularly Wolfgang Roth, data for several atoms. I would like to = know if anyone knows of a TZ2P (or quality equivalent) basis set for = Bromine

 

=

TIA

 

=

<= font color=3Dblack>Ian Hovell - = Ph.D. =

NUCLEO = DE MODELAGEM MOLECULAR-NMM

Centro de Tecnologia Mineral - CETEM

Ministerio da Ci=EAncia e da Tecnologia- MCT

Avenida Ip=EA, No 900 - Cidade Universitaria

Ilha do Fund=E3o Rio de Janeiro RJ Brasil

CEP 21941-590

tel 00 55 (xx) 3865 7344 ou 3865 - 7216

Fax 00 55 (xx) 22602837 ou 2290-4286 <= o:p>

e-mail hovell.-at-.cetem.gov.br

 =

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