From chemistry-request@server.ccl.net Sun Apr 6 07:46:37 2003 Received: from Clarion.ucd.ie ([137.43.1.198]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h36Bkau25584 for ; Sun, 6 Apr 2003 07:46:36 -0400 X-Confirm-reading-to: Laurence.Cuffe@ucd.ie X-PMrqc: 1 Received: from CONVERSION-DAEMON.Clarion.ucd.ie by Clarion.ucd.ie (PMDF V6.2 #30729) id <0HCX01X017DO7Q@Clarion.ucd.ie> for chemistry@ccl.net; Sun, 06 Apr 2003 12:46:36 +0100 (IST) Received: from noelfitz6 (noelfitz6.ucd.ie [137.43.24.17]) by Clarion.ucd.ie (PMDF V6.2 #30729) with ESMTP id <0HCX01W517DN8T@Clarion.ucd.ie> for chemistry@ccl.net; Sun, 06 Apr 2003 12:46:35 +0100 (IST) Date: Sun, 06 Apr 2003 12:46:38 +0100 From: Laurence Cuffe Subject: Lithium basis sets for DFT To: chemistry@ccl.net Message-id: <3E9021AE.29071.FE6599D@localhost> Organization: University College Dublin X-Mailer: Pegasus Mail for Win32 (v3.12c) Content-type: TEXT/PLAIN Priority: normal Dear All I have been getting inconsistent results for lithium complexes the 6-31+g* or 6-311++G** basis sets and either b3lyp or Handys BHandHLYP functionals in G98. The other atoms in my molecules are C, O, N, and H. Can anyone recommend any other computational methods or basis sets worth trying for systems containing up to 15 heavy atoms and 20 hydrogens All the best Laurence Cuffe.