From owner-nwchem-users@emsl.pnl.gov Sun Mar 4 19:13:22 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l253DKx3028437 for ; Sun, 4 Mar 2007 19:13:21 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l253DKFx028436 for nwchem-users-outgoing-0915; Sun, 4 Mar 2007 19:13:20 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Throttle X-Ironport-SBRS: 1.6 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAE4Z60WAdhDYdGdsb2JhbACPKQE X-IronPort-AV: i="4.14,247,1170662400"; d="scan'208"; a="14745540:sNHT17085957" Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.5 Subject: [NWCHEM] request: carbonate radical td-dft calcn Date: Sun, 4 Mar 2007 22:15:27 -0500 Message-ID: <275DE53D958A314597F2015AA9486A4ED80703@EMAIL.eee.psu.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: request: carbonate radical td-dft calcn Thread-Index: AcdeymHxyqQ3aPuvQ1CegbJ/C7qNtQ== From: "venkata pradeep indrakanti" To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l253DK4Q028433 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi all, I am trying to calculate the tddft excitation energies of the carbonate radical (CO3-1) at the b3lyp/6-31+g* level. I am doing these calculations on an G03 b3lyp/6-31+g(d) optimized D3h carbonate radical geometry. I get the following error: ********************************************* tddft_init: non-Abelian symmetry not permitted 0 current input line : 34: TASK TDDFT ENERGY ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error related to the specified geometry ------------------------------------------------------------------------ ********************************************* I tried turning the symmetry off by specifying DFT XC B3LYP MULT 2 SYM OFF END But got the same result. Could anyone please tell me how to turn off symmetry for excitation energy calculations ? Thanks, Pradeep