From owner-nwchem-users@emsl.pnl.gov Thu Jul 19 19:36:33 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 l6K2aWB3018681 for ; Thu, 19 Jul 2007 19:36:33 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l6K2aWfF018680 for nwchem-users-outgoing-0915; Thu, 19 Jul 2007 19:36:32 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAADK8n0aAdhDYh2dsb2JhbACPTwEBCQon X-IronPort-AV: E=Sophos;i="4.16,559,1175497200"; d="scan'208";a="40106647" 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: mcscf for excited states Date: Thu, 19 Jul 2007 22:38:32 -0400 Message-ID: <275DE53D958A314597F2015AA9486A4ED807A8@EMAIL.eee.psu.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: request: mcscf for excited states Thread-Index: AcfKc9LwtNaV4I9GTcCN/+VCyN+dhg== From: "venkata pradeep indrakanti" To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l6K2aVr0018677 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi all, I was wondering if the mcscf module in nwchem could be used to study excited states (like casscf in Gaussian 03). Using the multiplicity and symmetry keywords, I can specify what kind of state am I looking for, but this is not unique since there can exist higher (excited) states of the same multiplicity and symmetry. I am sorry if I overlooked anything trivial. Thanks, Pradeep