From owner-nwchem-users@emsl.pnl.gov Tue Sep 5 10:13:26 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.7/8.13.7) with ESMTP id k85HDPkD016274 for ; Tue, 5 Sep 2006 10:13:26 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.7/8.13.7/Submit) id k85HDPdx016273 for nwchem-users-outgoing-0915; Tue, 5 Sep 2006 10:13:25 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.08,215,1154934000"; d="scan'208"; a="5489159:sNHT35114261" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: [NWCHEM] Guess=Mix option in NWChem Date: Tue, 5 Sep 2006 10:13:23 -0700 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Guess=Mix option in NWChem Thread-Index: AcbQvDkaDQn/sGZjTSWkVLaIfiIt2wAUUyGu References: <7e35b03e0609050002u553039c9ne21ccec45e259368@mail.gmail.com> From: "Hammond, Jeff R" To: "Kyoyeon Park" , X-OriginalArrivalTime: 05 Sep 2006 17:13:24.0412 (UTC) FILETIME=[9873EFC0:01C6D10E] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k85HDPju016270 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk From the User Manual, Section 11.12: "The keyword ODFT is unnecessary except in the context of forcing a singlet system to be computed as an open shell system (i.e., using a spin-unrestricted wavefunction)." Jeff -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov on behalf of Kyoyeon Park Sent: Tue 9/5/2006 12:02 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Guess=Mix option in NWChem Dear All I want to use the option that is same as 'Guess=Mix' option with UB3LYP/6-31G* of Gaussian. This option allows to use HOMO and LUMO characters to break alpha- and beta-spin symmetry. Now I need to do it with NWChem. Is there such an option in NWChem? Best, Kyoyeon Park