From chemistry-request@ccl.net Fri May 7 11:18:27 2004 Received: from sandesh.iitkgp.ernet.in ([203.197.98.27]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i47GIOkh014001 for ; Fri, 7 May 2004 11:18:25 -0500 Received: from cts.iitkgp.ernet.in (localhost [127.0.0.1]) by iitkgp.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id VAA12372 for ; Fri, 7 May 2004 21:39:48 -0500 (GMT) X-Authentication-Warning: iitkgp.iitkgp.ernet.in: iscan owned process doing -bs Received: from localhost (utpal@localhost) by cts.iitkgp.ernet.in (8.11.6/8.11.6) with ESMTP id i47FgEb12987 for ; Fri, 7 May 2004 21:12:17 +0530 Date: Fri, 7 May 2004 21:12:14 +0530 (IST) From: utpal sarkar To: chemistry[at]ccl.net Subject: Gaussian Help Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL users, I want to study (sodium trifulride or cisium trifulride). B3LYP level of calculation I am doing to explore the corresponding potential energy surface (PES). I want to choose the LANL2DZ effective core potential Na and Cs, while the standard 6-31G(d,p) basis sets will be employed for the rest of the atoms. So what keyword I have to put in the root section? I will be highly obliged if you kindly mention the whole root section. Thanking you in advance. With regards Utpal ***************************************** This Mail is Certified to be Virus Free. CIC Network Security Group, IIT Kharagpur *****************************************