From owner-nwchem-users@emsl.pnl.gov Wed Feb 16 23:33:40 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j1H7XeDT014610 for ; Wed, 16 Feb 2005 23:33:40 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j1H7XewG014609 for nwchem-users-outgoing; Wed, 16 Feb 2005 23:33:40 -0800 (PST) Date: Thu, 17 Feb 2005 08:24:34 +0100 From: =?ISO-8859-1?Q?=22J=2E_Sch=FCle=22?= Subject: Problems with CISD calculation To: nwchem-users@emsl.pnl.gov Message-id: <421446B2.60601@TU-BS.de> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1; format=flowed X-Accept-Language: de-de, de User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; de-DE; rv:1.4) Gecko/20030619 Netscape/7.1 (ax) X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__CT 0, __CTE 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __MIME_VERSION 0, __SANE_MSGID 0' Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by odyssey.emsl.pnl.gov id j1H7XeDT014606 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Greetings, I have the following input: geometry symmetry C4v .. end scf rhf sym off vectors input /tmpdir/V.vec end tce cisd freeze core 15 freeze virtual 42 end task tce energy I receive the error: Non-Abelian symmetry not permitted ?? Thanks, Josef Schüle