From eofstead@goodyear.com Sun Aug 14 11:32:21 1994 Received: from goodyear.com for eofstead@goodyear.com by www.ccl.net (8.6.9/930601.1506) id KAA22163; Sun, 14 Aug 1994 10:42:29 -0400 Received: from rdsrv2 (rdsrv2.goodyear.com) by goodyear.com (4.1/SMI-4.1) id AA17320; Sun, 14 Aug 94 10:47:59 EDT Received: from [163.243.12.103] (rds991) by rdsrv2 (4.1/SMI-4.1) id AA06990; Sun, 14 Aug 94 10:47:56 EDT Message-Id: <9408141447.AA06990@rdsrv2> X-Sender: t410b16@rdsrv2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sun, 14 Aug 1994 10:47:24 -0500 To: chemistry@ccl.net From: eofstead@goodyear.com (Eilert Ofstead) Subject: CCL:use of PARASOK in AM1 Cc: eofstead@goodyear.com Hello out there, I would appreciate any references detailing the acceptable use of, limitations, and pitfalls of the optional keyword "PARASOK" when using AM1 in MOPAK, and "borrowing" some of the parameters from MNDO. Haven't had much luck finding this info so far. thanks for any input in advance. If enough interest, will summarize. Eilert Ofstead --------------------------------------------------------------------- Eilert Ofstead, Sr R&D Assoc Research Division e-mail: eofstead@goodyear.com The Goodyear Tire & Rubber Co voice: 216-796-3983 142 Goodyear Blvd fax: 216-796-3304 Akron, OH 44305 USA _____________________________________________________________________ From grfamini@cbdcom.apgea.army.mil Sun Aug 14 16:33:40 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id PAA24116; Sun, 14 Aug 1994 15:59:54 -0400 Received: by cbdcom.apgea.army.mil id aa21158; 14 Aug 94 15:57 EDT Date: Sun, 14 Aug 94 15:51:04 EDT From: George R Famini To: chemistry@ccl.net Subject: COMP Division of ACS Message-ID: <9408141551.aa17866@cbdcom.apgea.army.mil> The DC American Chemical Society (ACS) meeting is rapidly approaching. For those of you planning to attend, I invite you to look closely at the varied and (I think) excellent programming the Division of Computers in Chemistry (primarily Angelo Rossi, the outgoing Program Chair) will be presenting. In fact, over the past several years, COMP has dramitically increased both it's membership and the quality (and quanitity) of prgramming at national meetings. Chicago (last Auguts) was the first meeting we offered concurrent sessions. San Diego (this past Spring) had triple simultaneous sessions. Not bad for a Division that was close to disaster 8 years ago. But, in order for this to continue, I (as the incoming Program Chair) need your help. We are currently planning for the next 2 years worth of national meetings (Anaheim, Chicago, New Orleans, Boston). What symposia would you like to see at ACS meetings, that fit within the charter of COMP, of course? Both general symposia and those on a very specific topic are welcome. Also, we have ideas for a number of "future" symposia and are looking for organizers. I will be putting out the complete list (plus the symposia already lined up through New Orleans). Organizing a symposium is a very rewarding experience. The Program Committee meeting of COMP will be Sunday (21 August). I'd like to take some new ideas and suggestions with me then. If you feel you can make a contribution to COMP, either through organizing a symposium or just making suggtions of possible topics, your assistance would be greatly appreciated. George R. Famini COMP Program Chair (410)671-2552 From kongsian@nsrc.nus.sg Sun Aug 14 21:32:28 1994 Received: from aba.nsrc.nus.sg for kongsian@nsrc.nus.sg by www.ccl.net (8.6.9/930601.1506) id VAA25082; Sun, 14 Aug 1994 21:03:29 -0400 Received: by aba.nsrc.nus.sg (5.0/SMI-SVR4) id AA19380; Mon, 15 Aug 94 09:09:29 SST From: kongsian@nsrc.nus.sg (Kong Sian) Message-Id: <9408150109.AA19380@aba.nsrc.nus.sg> Subject: G92: Help with MP2 FREQ calc. To: chemistry@ccl.net Date: Mon, 15 Aug 1994 09:09:28 +0800 (SST) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 783 Hi folks. I have some problems trying to run a G92 MP2 FREQ calculation and would appreciate some help. Here is a short summary. Running MP2 FREQ calculation on an optimized geometry. 156 basis functions. MAXDISK = 100 MW MP2=VERYSTINGY Problem: G92 tries to create a 400MW .rwf (3.2GB!) file and runs out of disk space. I have 2G available for temp files. Question: How can I make G92 respect MAXDISK? The manual seems to suggest that sometimes MAXDISK specifications can be overlooked for MP2 FREQ. Is there any way of running my job with my 2GB disk limitation? I also have 128 MB of memory. PS: I'm a programmer, not a chemist, so tune your answers if any, so that a programmer can understand. Thank you. Kong Sian National Supercomputer Research Centre Singapore