From owner-nwchem-users@emsl.pnl.gov Mon Apr 9 09:05:04 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 l39G52BL000600 for ; Mon, 9 Apr 2007 09:05:03 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l39G523g000599 for nwchem-users-outgoing-0915; Mon, 9 Apr 2007 09:05:02 -0700 (PDT) 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="4.14,388,1170662400"; d="scan'208"; a="27397345:sNHT37048228" x-mimeole: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: RE: [NWCHEM] second root in mcscf calculation Date: Mon, 9 Apr 2007 09:05:00 -0700 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C01968EF3@EMAIL02.pnl.gov> In-Reply-To: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] second root in mcscf calculation Thread-Index: Acd4aQd4RBkuhf1UR7aetgvAhhCuuACV7SHw References: <110606.18377.qm@web58914.mail.re1.yahoo.com> From: "DeJong, Wibe A" To: "David Danovich" , "users nwchem" X-OriginalArrivalTime: 09 Apr 2007 16:05:00.0663 (UTC) FILETIME=[D3A78870:01C77AC0] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l39G52gl000596 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk David, NWChem currently cannot generate multiple roots of the same symmetry and spin. With kind regards, Bert de Jong NWChem developer -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of David Danovich Sent: Friday, April 06, 2007 9:14 AM To: users nwchem Subject: [NWCHEM] second root in mcscf calculation Hello, Is it possible to get a second (at least) root in the same symmetry in mcscf calculation? As I understood from the manual one can define symmetry and multiplicity in order to calculate particular state but it is not clear if it is possible to calculate more than one state in particular symmetry. Thank you David ________________________________________________________________ Dr. David Danovich, Department of Organic Chemistry, The Hebrew University, Edmond J. Safra Campus - Givat Ram, 91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html, david.danovich@huji.ac.il FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669