From owner-nwchem-users@emsl.pnl.gov Mon Mar 5 09:24:42 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 l25HOfTZ025744 for ; Mon, 5 Mar 2007 09:24:42 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l25HOfTD025743 for nwchem-users-outgoing-0915; Mon, 5 Mar 2007 09:24:41 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: i="4.14,251,1170662400"; d="scan'208"; a="22439550:sNHT26911360" Message-ID: <45EC5256.9080209@pnl.gov> Date: Mon, 05 Mar 2007 09:24:38 -0800 From: Dunyou Wang User-Agent: Thunderbird 1.5.0.10 (X11/20070221) MIME-Version: 1.0 To: venkata pradeep indrakanti CC: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] request: carbonate radical td-dft calcn References: <275DE53D958A314597F2015AA9486A4ED80703@EMAIL.eee.psu.edu> In-Reply-To: <275DE53D958A314597F2015AA9486A4ED80703@EMAIL.eee.psu.edu> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 7bit X-OriginalArrivalTime: 05 Mar 2007 17:24:39.0144 (UTC) FILETIME=[27649E80:01C75F4B] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Pradeep, The TDDFT module can only deal with the Abelian group symmetries, So that's the reason you saw the error for you D3h symmetry. Please specify the symmetry as C2v or C3h and give it a try. Best regards Dunyou Wang venkata pradeep indrakanti wrote: > 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 > >