From chemistry-request _-at-_)ccl.net Mon Nov 22 10:58:13 2004 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAMFwCXu005217 for ; Mon, 22 Nov 2004 10:58:12 -0500 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 13B3625AE84; Mon, 22 Nov 2004 11:12:29 -0500 (EST) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 24114-02; Mon, 22 Nov 2004 11:12:28 -0500 (EST) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 8FEDB25AE80; Mon, 22 Nov 2004 11:12:28 -0500 (EST) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Mon, 22 Nov 2004 11:10:18 -0500 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 Subject: RE: ONIOM Problems with "gen" keyword Date: Mon, 22 Nov 2004 11:10:17 -0500 Message-ID: <9DD56492790889439F731F5BD6DACA000492E6DF..at..srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: ONIOM Problems with "gen" keyword Thread-Index: AcTQjhVgg6VVplW5T1Cu6nHvdMcATwAHzjQw From: "Shobe, David" To: "Jonathan T. Lyon" , X-OriginalArrivalTime: 22 Nov 2004 16:10:18.0944 (UTC) FILETIME=[C2CE5C00:01C4D0AD] X-Spam-Status: No, hits=4.0 required=7.5 tests=IMPRONONCABLE_1,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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id iAMFwDXu005224 It looks like you have the basis set information after the pseudopotential information. The basis set information should come *before* the pseudopotential information. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request..at..ccl.net]On Behalf Of Jonathan T. Lyon Sent: Friday, November 19, 2004 2:42 PM To: chemistry..at..ccl.net Subject: CCL:ONIOM Problems with "gen" keyword Hi All, I'm having troubles running an ONIOM calculation on a M-C60 compound. This is part of my input: %chk=oniom-BS # oniom(B3LYP/gen:AM1) pseudo=read scf=qc opt freq oniom-BS 0 2 X1 X2 X1 1. X3 X1 1. X2 90. X4 X1 1. X2 90. X3 180. 0 X5 X1 1. X3 C1 X2 0. 0 X6 X1 1. X3 C1 X5 C2 0 X7 X1 1. X3 C1 X5 C3 0 X8 X1 1. X3 C1 X5 -C2 0 X9 X1 1. X3 C1 X5 -C3 0 X10 X1 1. X4 C1 X2 180. 0 X11 X1 1. X4 C1 X10 C2 0 X12 X1 1. X4 C1 X10 C3 0 X13 X1 1. X4 C1 X10 -C2 0 X13 X1 1. X4 C1 X10 -C2 0 X14 X1 1. X4 C1 X10 -C3 0 C15 X1 R X3 A X5 0. 0 H C16 X1 R X3 A X6 0. 0 H C17 X1 R X3 A X7 0. 0 L C18 X1 R X3 A X8 0. 0 H C19 X1 R X3 A X9 0. 0 L C20 X1 R X5 A X3 0. 0 H C21 X1 R X5 A X3 C2 0 H C22 X1 R X5 A X3 C3 0 L C23 X1 R X5 A X3 -C2 0 H C24 X1 R X5 A X3 -C3 0 L C25 X1 R X6 A X3 0. 0 L C26 X1 R X6 A X3 C2 0 L >................................ C71 X1 R X14 A X4 C2 0 L C72 X1 R X14 A X4 C3 0 L C73 X1 R X14 A X4 -C2 0 L C74 X1 R X14 A X4 -C3 0 L X75 X1 1. X3 B X2 0. 0 Cu75 X1 5.2 X75 0. X3 B 1 H R 3.52429 A 20.5346 B 31.71747441 C1 63.434948823 C2 72.0 C3 144.0 Cu 0 sdd C 0 6-311++G** **** Cu 0 sdd **** Whe I run the calculations, I get the following error: Warning! Cu atom 61 has 11 valence electrons but only 4 basis functions. This is less than a minimal basis set! IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 61 NActive= 61 NUniq= 18 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Fri Nov 19 09:59:21 2004, MaxMem= 6291456 cpu: 0.4 (Enter /uva/lib/gaussian/g03/l401.exe) Simple Huckel Guess. NBasis= 244 NMin= 249 so simple Huckel guess is impossible. Error termination via Lnk1e in /uva/lib/gaussian/g03/l401.exe at Fri Nov 19 09 59:23 2004. Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 1 Scr= 1 I've discovered that the pseudopotential being read needs to be given before the basis sets (otherwise I get an error that 6-311++G** is an unknown pseudopotential), but the program still is having troubles reading the correct basis set. Is there something special I need to do to use both the ONIOM program and the "gen" keyword? Thanks, Jon Lyon jtl3z..at..virginia.edu -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY..at..ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST..at..ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow..at..nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+