From chemistry-request#* at *#ccl.net Wed Dec 8 15:14:05 2004 Received: from postoffice10.mail.cornell.edu (postoffice10.mail.cornell.edu [132.236.56.14]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iB8KE4pC009155 for ; Wed, 8 Dec 2004 15:14:04 -0500 Received: from [192.168.0.139] (ip.253.34.140-dhcp.chem.cornell.edu [128.253.34.140]) by postoffice10.mail.cornell.edu (8.12.10/8.12.6) with ESMTP id iB8KTJei015524 for ; Wed, 8 Dec 2004 15:29:20 -0500 (EST) Mime-Version: 1.0 (Apple Message framework v619) Message-Id: Content-Type: text/plain; charset=ISO-8859-1; format=flowed To: chemistry_at_ccl.net From: Geoff Hutchison Subject: Gaussian PBC input files? Date: Wed, 8 Dec 2004 15:29:15 -0500 X-Mailer: Apple Mail (2.619) X-Spam-Status: No, hits=3.0 required=7.5 tests=FROM_ENDS_IN_NUMS, MAILTO_TO_SPAM_ADDR autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id iB8KE5pC009159 I've been trying to run PBC calculations with g03 unsuccessfully. (I'm currently trying g03 C.02, but have tried older versions too.) This is running on a Linux box, and runs other Gaussian jobs just fine. Here's my test file -- it's for graphite, and was quite literally copied out of the G03 manual. (I figured I was having problems with input in *my* files first, so I decided to try theirs...) ---- graphite.com #n HF/6-31+G* SCF=Tight PBC(NKPoint=48,CellRange=20) graphite 0 1 C 0.000000 0.000000 0.000000 C 0.000000 1.429118 0.000000 TV 2.475315 0.000000 0.000000 TV -1.219952 2.133447 0.000000 ---- In return, I get: (lots of stuff, and carbon coordinates) ... TV 2.47532 0. 0. TV -1.21995 2.13345 0. End of file in ZSymb. Error termination via Lnk1e in /usr/local/g03/l101.exe at Wed Dec 8 15:22:53 2004. Any help or suggestions would be greatly appreciated. Thanks in advance! -Geoff -- -Dr. Geoffrey Hutchison Abruqa Group, Molelectronics (607) 255-7568 Cornell Chemistry http://abruna.chem.cornell.edu/