From chemistry-request@server.ccl.net Wed May 29 17:02:41 2002 Received: from rhodopsin.usask.ca ([128.233.48.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4TL2fC06303 for ; Wed, 29 May 2002 17:02:41 -0400 Received: from pc.chemie.tu-darmstadt.de (localhost.localdomain [127.0.0.1]) by rhodopsin.usask.ca (8.11.6/8.11.6) with ESMTP id g4TKtjp12235 for ; Wed, 29 May 2002 14:55:46 -0600 Sender: thomas@localhost.localdomain Message-ID: <3CF54051.B50C055@pc.chemie.tu-darmstadt.de> Date: Wed, 29 May 2002 14:55:45 -0600 From: Thomas Exner X-Mailer: Mozilla 4.78 [en] (X11; U; Linux 2.4.8-34.1mdk i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Density matrix in G98 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I have an unusual g98 question: I use a program developed in our group to approximate the electron density matrix based on a Hartree-Fock calculation with a specific basis set. To compare the accuracy of this approximation, I would like to compare energies calculated with these density matrices and energies calculated directly with g98. My question is now, if it is possible to read a density matrix in g98 and then calculate energies with this density matrix? Any help is highly appreciated. Best wishes, Thomas -- ____________________________________________________________________ Dr. Thomas Exner Department of Physical Chemistry Physical Chemistry I University of Technology Darmstadt (TUD) Petersenstr. 20 Auf der Marienhoehe 5 64287 Darmstadt 64297 Darmstadt Germany Germany phone: +49-6151-16 2398 +49-6151-537165 fax: +49-6151-16 4298 e-mail: exner@pc.chemie.tu-darmstadt.de texner@gmx.net WWW: http://www.pc.chemie.tu-darmstadt.de/staff/exner/ Computational, Theoretical & Mathematical Chemistry Department of Chemistry University of Saskatchewan 110 Science Place 431 Edmund Park Saskatoon, SK, S7N 5C9 Saskatoon, SK, S7H 0Z4 Canada Canada phone: +1-306-966-5357 +1-306-382-5397 fax: +1-306-966-4730 ____________________________________________________________________