From chemistry-request@www.ccl.net Mon Mar 1 14:29:31 1999 Received: from syr.edu (syr.edu [128.230.1.49]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA18910 Mon, 1 Mar 1999 14:29:31 -0500 (EST) Received: from gamera.syr.edu (dgallis@gamera.syr.edu [128.230.18.14]) by syr.edu (8.8.8/8.8.8) with SMTP id OAA26778 for ; Mon, 1 Mar 1999 14:25:02 -0500 (EST) Date: Mon, 1 Mar 1999 14:29:35 -0500 (EST) From: "Damian G. Allis" X-Sender: dgallis@gamera.syr.edu To: chemistry@www.ccl.net Subject: ESP/POLAR Problem in MOPAC97 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings! Thanks to all those who responded to my last question concerning asterisks in my MOPAC output (due to the numbers being larger than the output file was able and willing to print). I've another one for anybody. When I run a MOPAC input file with both POLAR and ESP, I get the POLAR output fine, but get "nan" for all of the ESP's for the atoms. When I run either seperately, I get the results I expect for each. Is there a known problem with running both ESP and POLAR in the same calculation, or is there some quick fix I'm not finding in the manual? thanks in advance, Damian Allis ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Home Address: | Chemistry Address: 349 Buckingham Ave. | 1-014,2-023,2-016e Center for Sci&Tech Syracuse, NY 13210 | Syracuse University email: dgallis@syr.edu | Syracuse, NY 13244 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#8^(= -)*-+-< everything about me: web.syr.edu/~dgallis/ Cornucopia Music: www.cornucopiamusic.com/