From owner-nwchem-users@emsl.pnl.gov Sun Oct 5 00:44:49 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m957imZp003102 for ; Sun, 5 Oct 2008 00:44:49 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m957imPG003101 for nwchem-users-outgoing-0915; Sun, 5 Oct 2008 00:44:48 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.33,363,1220252400"; d="scan'208";a="58693726" 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" Content-Transfer-Encoding: quoted-printable Subject: RE: [NWCHEM] mult & smear Date: Sun, 5 Oct 2008 00:44:45 -0700 Message-ID: In-Reply-To: <2408.130.91.67.155.1223185594.squirrel@webmail2.unimore.it> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] mult & smear Thread-Index: AckmsC2WR8knnwsUTnqW1upKKiTTCAADbokA References: <2408.130.91.67.155.1223185594.squirrel@webmail2.unimore.it> From: "Govind, Niri" To: "AGOSTINO MIGLIORE" , X-OriginalArrivalTime: 05 Oct 2008 07:44:46.0238 (UTC) FILETIME=[3CCB7BE0:01C926BE] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Agostino, I presume you are using the smear option because you are having difficulty converging the SCF. Have you tried the shift option instead ?=20 Best, -Niri __________________________________________________ Niri Govind, Ph.D. Senior Scientist EMSL: Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory niri.govind@pnl.gov www.emsl.pnl.gov -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of AGOSTINO MIGLIORE Sent: Saturday, October 04, 2008 10:47 PM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] mult & smear Hello I tried to make DFT calculations on a high-spin state system (mult 10), using also the smear keyword. According to my results, the electron charge is spread in such a way that the multiplicity is generally not preserved. For example, if the LUMO is a beta spin-orbital very close in energy to the (alpha-)HOMO, electronic charge is transferred on it, and the final multiplicity is lower than required by mult. I wonder if there is a way to fix the multiplicity while using the smear parameter. Thank you for any possible suggestion. Best Regards, Agostino Migliore CMM, Department of Chemistry Philadelphia, PA