From swamy@minnie.nic.kingston.ibm.com Mon Mar 3 16:26:53 1997 Received: from minnie.nic.kingston.ibm.com for swamy@minnie.nic.kingston.ibm.com by www.ccl.net (8.8.3/950822.1) id QAA21978; Mon, 3 Mar 1997 16:22:38 -0500 (EST) Received: by minnie.nic.kingston.ibm.com (AIX 3.2/UCB 5.64/4.03) id AA07930; Mon, 3 Mar 1997 16:21:37 -0500 Date: Mon, 3 Mar 1997 16:21:37 -0500 From: swamy@kgn.ibm.com (Swamy Kandadai) Message-Id: <9703032121.AA07930@minnie.nic.kingston.ibm.com> To: chemistry@www.ccl.net Subject: unsubscribe Please delete my name from the subscription to this forum. Thanks From ccl@www.ccl.net Mon Mar 3 18:45:45 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id RAA22429; Mon, 3 Mar 1997 17:37:44 -0500 (EST) Received: from condor.CC.UMontreal.CA for duarteh@CHIMCN.UMontreal.CA by bedrock.ccl.net (8.8.3/950822.1) id RAA19177; Mon, 3 Mar 1997 17:37:44 -0500 (EST) Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.2.86]) by condor.CC.UMontreal.CA with ESMTP id RAA17581 (8.6.11/IDA-1.6 for ); Mon, 3 Mar 1997 17:33:37 -0500 Received: by chims1.CHIMCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id RAA04566; Mon, 3 Mar 1997 17:37:26 -0500 From: duarteh@CHIMCN.UMontreal.CA (Duarte Helio) Message-Id: <199703032237.RAA04566@chims1.CHIMCN.UMontreal.CA> Subject: Numerical Atomic calculation To: chemistry@ccl.net Date: Mon, 3 Mar 1997 17:37:26 -0500 (EST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I would very appreciate if someone could help me in the following: I have to perform a relativistic atomic numerical calculation. I need a program that integrate numerically the one-electron radial schrodinger equation associated with each spin-orbital to be used as reference orbitals. I have interest in the results using the local spin density limit. Thanks; Helio -- *************************************************************************** * From Helio Anderson Duarte * * Department of chemistry Departement de Chimie * * University of Montreal Universite de Montreal * * C.P. 6128, succ A FAX (514) 343-2468 * * Montreal, Quebec Phone (514) 343-6111 Poste 3994 * * H3C3J7 internet: duarteh@chimcn.umontreal.ca * * Canada * ***************************************************************************