From chemistry-request -x- at -x- ccl.net Mon Jun 6 08:29:06 2005 Received: from pastinakel.tue.nl (pastinakel.tue.nl [131.155.2.7]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j56CSxF8030235 for ; Mon, 6 Jun 2005 08:29:02 -0400 Received: from pastinakel.tue.nl ([127.0.0.1]) by localhost (pastinakel.tue.nl [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 24267-02 for ; Mon, 6 Jun 2005 14:28:54 +0200 (CEST) Received: from stex2.campus.tue.nl (stex2.campus.tue.nl [131.155.81.192]) by pastinakel.tue.nl (Postfix) with ESMTP for ; Mon, 6 Jun 2005 14:28:54 +0200 (CEST) X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Subject: Single point calculation in CRYSTAL03 Date: Mon, 6 Jun 2005 14:28:54 +0200 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Single point calculation in CRYSTAL03 Thread-Index: AcVqk01TMsWmTKmnRuuHzzuW1QZq3Q== From: "Ojwang, J.G.O." To: X-Virus-Scanned: amavisd-new at tue.nl X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j56CT6F8030245 Dear all, Is there anyone with an idea on how to perform single point calculation in CRYSTAL03 without geometry optimisation of the internal coordinates, something like freezing the atoms while expandinbg the lattice. Regards, Ojwang JGO