From owner-nwchem-users@emsl.pnl.gov Mon Apr 21 12:08:01 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m3LJ80uY007607 for ; Mon, 21 Apr 2008 12:08:00 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m3LJ7xoH007606 for nwchem-users-outgoing-0915; Mon, 21 Apr 2008 12:07:59 -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="4.25,691,1199692800"; d="scan'208";a="51557946" 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] problems with ZORA Date: Mon, 21 Apr 2008 12:07:48 -0700 Message-ID: In-Reply-To: <45826.169.237.93.210.1208804650.squirrel@vega.umcs.lublin.pl> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] problems with ZORA Thread-Index: Acij4tNiZj1f/UgnT8KYgLkbESiiXwAABa5Q References: <45826.169.237.93.210.1208804650.squirrel@vega.umcs.lublin.pl> From: "Govind, Niri" To: , X-OriginalArrivalTime: 21 Apr 2008 19:07:58.0407 (UTC) FILETIME=[030BD570:01C8A3E3] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Piotrek, Can you send me your input file ? Regards, -Niri =20 -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of piotrek@vega.umcs.lublin.pl Sent: Monday, April 21, 2008 12:04 PM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] problems with ZORA Dear NWchem users, I have problems with forcing NWCHEM 5.1 to use ZORA approximation in relativistic calculations. NWchem works fine with Douglas-Kroll-Hess and Dyall's approach, but it seems to be inert to ZORA option in RELATIVISTIC block. Thanks for any help. Piotrek