From owner-nwchem-users@emsl.pnl.gov Wed Jun 13 16:30:38 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 l5DNUb5t012178 for ; Wed, 13 Jun 2007 16:30:38 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l5DNUbZO012177 for nwchem-users-outgoing-0915; Wed, 13 Jun 2007 16:30:37 -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: E=Sophos;i="4.16,418,1175497200"; d="scan'208";a="35238719" 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] Methanol Decomposition and PBE XC Date: Wed, 13 Jun 2007 16:30:30 -0700 Message-ID: In-Reply-To: <4670777B.2090903@fhi-berlin.mpg.de> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Methanol Decomposition and PBE XC Thread-Index: AceuDubfZ6IxYeq6RUmbY1SsR8OLqAAA+ACA References: <200706052356.l55Ntx6P026908@flpi101.sbcis.sbc.com> <4670777B.2090903@fhi-berlin.mpg.de> From: "Deskins, Nathaniel A" To: "Biswajit" Cc: X-OriginalArrivalTime: 13 Jun 2007 23:30:35.0210 (UTC) FILETIME=[D7896AA0:01C7AE12] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l5DNUaQF012174 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk That solves the problem. Thank you! Aaron -----Original Message----- From: Biswajit [mailto:santra@fhi-berlin.mpg.de] Sent: Wednesday, June 13, 2007 4:02 PM To: Deskins, Nathaniel A Cc: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] Methanol Decomposition and PBE XC Hi Aaron, Your PBE specification is wrong here. You have specified only Exchange part of PBE. Just add the correlation part with it. These apply for many other functionals also. The DFT XC list in the manual will help you to understand which one is only exchange and only correlation. Normally popular hybrid functionals are put together in work keyword e.g B3LYP Correct way to specify PBE is : xc xpbe96 cpbe96 Best wishes. Biswajit