From chemistry-request -x- at -x- ccl.net Sat May 14 09:31:35 2005 Received: from FRESNO.NET.UNIOVI.ES (fresno.net.uniovi.es [156.35.11.2]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4EDVRgO031861 for ; Sat, 14 May 2005 09:31:28 -0400 Received: from CONVERSION-DAEMON.fresno.net.uniovi.es by fresno.net.uniovi.es (PMDF V6.2-X27 #30969) id <01LO918N9WCW001RLX^at^fresno.net.uniovi.es> for chemistry^at^ccl.net; Sat, 14 May 2005 13:55:19 +0200 (MET) Received: from webuniovi.innova.uniovi.es (webuniovi.innova.uniovi.es [156.35.33.99]) by fresno.net.uniovi.es (PMDF V6.2-X27 #30969) with ESMTP id <01LO918MVASY001Q4G^at^fresno.net.uniovi.es> for chemistry^at^ccl.net; Sat, 14 May 2005 13:55:18 +0200 (MET) Received: from localhost ([127.0.0.1] helo=priv120.usc.es) by webuniovi.innova.uniovi.es with esmtp (Exim 3.36 #1 (Debian)) id 1DWvE9-0005fS-00 for ; Sat, 14 May 2005 13:54:41 +0200 Date: Sat, 14 May 2005 13:50:43 +0200 From: rubenmp^at^correo.uniovi.es Subject: ONIOM X-Sender: rubenmp^at^correo.uniovi.es To: chemistry^at^ccl.net Reply-to: rubenmp^at^correo.uniovi.es Message-id: MIME-version: 1.0 X-Mailer: Mailreader.com v2.3.36 (2005-03-14) Content-type: text/plain; charset=iso8859-1 Content-transfer-encoding: 7BIT X-Originating-Host: priv120.usc.es [193.144.74.118]; Sat, 14 May 2005 11:54:41 GMT X-Browser: Mozilla/4.0 (compatible; MSIE 6.0; Windows NT 5.1; SV1), JavaScript: On X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear CCLers, I'm carring out ONIOM calculations.I don't know what is the way to assign diferent basis functions for diferent atoms in the same layer (for example pseudopotentials for halogens and other basis functions for rest). Thanks in advance. R. =================================================================== EASY and FREE access to your email anywhere: http://Mailreader.com/ Powered by Debian: http://www.debian.org ===================================================================