From chemistry-request@server.ccl.net Mon Jul 17 11:50:14 2000 Received: from vax2.concordia.ca (SYSTEM@Vax2.Concordia.CA [132.205.1.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA17780 for ; Mon, 17 Jul 2000 11:50:14 -0400 Received: from vax2.concordia.ca by vax2.concordia.ca (PMDF V5.2-33 #36969) id <01JRVFH5K7V400438V@vax2.concordia.ca> for chemistry@ccl.net; Mon, 17 Jul 2000 11:52:46 EDT Date: Mon, 17 Jul 2000 11:52:46 -0400 (EDT) From: srhughes@vax2.concordia.ca Subject: Lanthanides To: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Hello, I am currently performing single-point calculations of the euorpium ion in both Gamess and Gaussian98. An HF/SDD calculation yields energies of -629.54 and -706.97 Hawtrees respectively. I am quite confident that no errors are present in the input files as it relates to the basis sets. Has anyone else experienced similar problems or can provide me with any insight to resolve this discrepancy? Thank you for your time. Sean Hughes, COTC Dept. Chemistry and Biochemistry Concordia University 1455 de Maisonneuve Blvd. West Montreal, Quebec Canada H3G 1M8 Tel: (514)-848-4260 Fax: (514)-848-2868