From chemistry-request@server.ccl.net Sun Aug 5 01:48:26 2001 Received: from beta.ceti.etat-ge.ch ([160.53.239.114]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f755mPv32252 for ; Sun, 5 Aug 2001 01:48:25 -0400 Received: by beta.etat-ge.ch with Internet Mail Service (5.5.2653.19) id ; Sun, 5 Aug 2001 07:48:20 +0200 Message-ID: From: "De Vito David (DIP)" To: "'chemistry@ccl.net'" Subject: Optimisation with moderedun in Gaussian 98 Date: Sun, 5 Aug 2001 07:48:19 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f755mQv32253 Good morning from Switzerland ! I'm trying to make optimisation with cartesian coordinates with Gaussian 98. I'd like to keep some atoms freezed in the molecule and I use the AddRedun mode to make this. The first optimisation cycle seems to work fine, but after, all the atoms coordinates are modified and at the end of optimisation, the atoms that I frozed are displaced too. Here is my input, I hope that somebody can help me ! Best regards, D. De Vito. ----------------------------------------------------- # BP86 OPT=AddRedun GEN Pseudo=Read Optimisation of Ir(H2O)6 GS 3 1 Ir 0.0000000000 0.0000000000 0.0000000000 O -2.0789600000 0.0000000000 0.0000000000 O 2.0789600000 0.0000000000 0.0000000000 O 0.0000000000 -2.0789600000 0.0000000000 O 0.0000000000 2.0789600000 0.0000000000 O 0.0000000000 0.0000000000 -2.0789600000 O 0.0000000000 0.0000000000 2.0789600000 H -2.6297790000 0.0000000000 0.8244590000 H 2.6297790000 0.0000000000 -0.8244590000 H -2.6297790000 0.0000000000 -0.8244590000 H 2.6297790000 0.0000000000 0.8244590000 H -0.8244590000 -2.6297790000 0.0000000000 H 0.8244590000 -2.6297790000 0.0000000000 H -0.8244590000 2.6297790000 0.0000000000 H 0.8244590000 2.6297790000 0.0000000000 H 0.0000000000 -0.8244590000 2.6297790000 H 0.0000000000 0.8244590000 -2.6297790000 H 0.0000000000 -0.8244590000 -2.6297790000 H 0.0000000000 0.8244590000 2.6297790000 1 B 2 B 3 B 4 B 5 B 6 B 7 B 8 B 9 B 10 B 11 B 12 B 13 B 14 B 15 B 16 B 17 B 18 B 19 B 7 F 16 F 19 F ... **************************************************************** D. De Vito Enseignant de Chimie et d'Informatique, Bureau de Gestion Collège Rousseau 16A, Avenue du Bouchet Case Postale 216 1211 Genève 28 Suisse +4122 / 733.71.30 (Collège) +4122 / 328.92.16 (Domicile) +4176 / 532.47.40 (Mobile) http://lcta.unige.ch/~devito (Personal Page) http://wwwedu.ge.ch/po/rousseau (Site Officiel du Collège) ****************************************************************