From chemistry-request: at :ccl.net Thu Dec 2 02:26:07 2004 Received: from wilson.acpub.duke.edu (wilson.acpub.duke.edu [152.3.233.69]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iB27Q6bq025115 for ; Thu, 2 Dec 2004 02:26:06 -0500 Received: from CONCORDIA (concordia.lib.duke.edu [152.3.237.233]) by wilson.acpub.duke.edu (8.12.10/8.12.10/Duke-5.0.0) with SMTP id iB27euPH028408; Thu, 2 Dec 2004 02:40:57 -0500 (EST) X-Originating-IP: 152.3.219.189 X-Mailer: MyDuke.com X-Originator-Info: jz7&$at$&acpub From: To: Subject: INDO calculation in gaussian Date: Thu, 2 Dec 2004 02:53:45 -0500 Message-ID: <000001c4d844$0ca8eeb0$eaed0398;at;CONCORDIA> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Thread-Index: AcTYRAyOkudFVxrXRWqNv7ahyYrSKw== Content-Class: urn:content-classes:message X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Spam-Status: No, hits=2.0 required=7.5 tests=MISSING_OUTLOOK_NAME, NO_REAL_NAME 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 all, I was trying to do a single point calculation by using INDO in gaussian. But it keeps complaining about "specified charge and multiplicity are impossible". I checked my input file and molecule, there is nothing wrong (charge=0 and multiplicity=1, all electrons are paired). When I change INDO to HF method, there is no such error message and the calculation works. Why is this wierd problem? The following is my command line. INDO: #INDO IOP(5/33=3) HF: #HF/3-21G IOP(5/33=3) Thanks for the help! Jeny