From chemistry-request@server.ccl.net Wed Mar 13 09:51:40 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DEpep02426 for ; Wed, 13 Mar 2002 09:51:40 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA15920; Wed, 13 Mar 2002 09:51:35 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 13 Mar 2002 09:49:13 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GSX00GDS2CKIB@lvlmail.unitedcatalysts.com>; Wed, 13 Mar 2002 09:45:56 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Wed, 13 Mar 2002 09:49:51 -0500 Content-return: allowed Date: Wed, 13 Mar 2002 09:49:51 -0500 From: "Shobe, Dave" Subject: RE: Pseudopotential+AIM To: =?iso-8859-1?Q?=27Miguel_A=2E_Ram=EDrez=27?= , chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629D01C15AAD@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g2DEpep02427 In principle you can but you have to add back in the "missing" electrons before proceeding with the analysis. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Miguel A. Ramírez [mailto:mramirez@ull.es] Sent: Tuesday, March 12, 2002 6:04 AM To: chemistry@ccl.net Subject: CCL:Pseudopotential+AIM Please, I'm working with structures containing Co-Co bonds. I'm using LANL2DZ as pseudopotential for the core electrons of the cobalt, In thats conditions, could I use AIM methodology to analyse the molecule?. Thank you. Dr. Miguel A. Ramírez Muñoz Instituto Universitario de Bio-Orgánica "Antonio González" Universidad de La Laguna Astrofísico Frco. Sánchez, nº 2 38206, La Laguna, Tenerife, Spain