From chemistry-request[ AT ]ccl.net Tue Jun 7 05:00:09 2005 Received: from opterone.unito.it (opterone.unito.it [130.192.119.88]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j579044V032013 for ; Tue, 7 Jun 2005 05:00:04 -0400 Received: (from root |-at-| localhost) by opterone.unito.it (8.13.3/8.13.3) id j578EurT011679; Tue, 7 Jun 2005 10:14:56 +0200 Received: from unito.it (chpc28.ch.unito.it [130.192.118.37]) by opterone.unito.it (8.13.3/8.13-unito) with ESMTP id j578EuDR011577; Tue, 7 Jun 2005 10:14:56 +0200 Message-ID: <42A5573B.C9D24914 _+_ unito.it> Date: Tue, 07 Jun 2005 10:13:47 +0200 From: Chimica Teorica X-Mailer: Mozilla 4.79 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: "Ojwang, J.G.O." , chemistry _+_ ccl.net Subject: Re: CCL:Single point calculation in CRYSTAL03 References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-scanner: scanned by Inflex 1.0.12.7 X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net "Ojwang, J.G.O." wrote: > > 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. Dear Ojwang, J.G.O., the default choice of CRYSTAL03 is a single point calculation. Optimization of internal coordinates is requested by the keyword OPTCOORD (the program checks if there are internals degrees of freedom). See http://www.crystal.unito.it => tutorials => Total energy single point You can modify the lattice parameters for each single point run, keeping constant the internal (fractionary) coordinates of the atoms. In case of molecular crystals, the keyword MOLEXP allows modification of the lattice parameters, keeping constant the internal coordinates and the fractionary coordinate of the barycentre of each molecule. Regards, CRYSTAL support team Torino