From owner-nwchem-users@emsl.pnl.gov Fri Feb 23 15:38:32 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 l1NNcVql012081 for ; Fri, 23 Feb 2007 15:38:32 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l1NNcViB012080 for nwchem-users-outgoing-0915; Fri, 23 Feb 2007 15:38:31 -0800 (PST) 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="4.14,213,1170662400"; d="scan'208"; a="21341935:sNHT34668179" 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: [NWCHEM] RE: Hybrid functionals in PSPW Date: Fri, 23 Feb 2007 15:38:28 -0800 Message-ID: In-Reply-To: <45DD9C6E.8020403@st-andrews.ac.uk> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Hybrid functionals in PSPW Thread-Index: AcdWhorn3jX97vaDQCyWdgdwJaJhrgBHEwJw References: <45DD9C6E.8020403@st-andrews.ac.uk> From: "Bylaska, Eric J" To: "Herbert Fruchtl" Cc: "users nwchem" X-OriginalArrivalTime: 23 Feb 2007 23:38:28.0937 (UTC) FILETIME=[B875EB90:01C757A3] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l1NNcUWG012077 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Herbert, Right now 5.0 has the pbe0 hybrid functional. If you decide to use it make sure that you first run a pbe96 calculation to generate pseudopotentials, i.e. nwpw xc pbe96 end task pspw energy nwpw xc pbe0 end task pspw energy There are no meta-GGA's in the code. If they work for your system, meta-GGA's are considerably faster than hybrid functionals. Not hard to implement but I just haven't had the time. Eric -----Original Message----- From: Herbert Fruchtl [mailto:herbert.fruchtl@st-andrews.ac.uk] Sent: Thursday, February 22, 2007 5:37 AM To: Bylaska, Eric J Subject: Hybrid functionals in PSPW Hi Eric, In a message to the NWChem mailing list, you mentioned that one can use hybrid functionals in the PSPW module of NWChem. Can you tell me which ones are implemented in NWChem 5.0? Some colleagues might be interested, and since they consider me the NWChem expert, they asked me to find out. No chance of meta-gga, I guess? That's what they say they would like, but to be honest I am not sure if they really know the difference... Thanks in advance, Herbert -- Herbert Fruchtl EaStCHEM Fellow School of Chemistry University of St Andrews