From BNILANA@WEIZMANN.WEIZMANN.AC.IL Sun Apr 16 08:45:28 1995 Received: from WEIZMANN.weizmann.ac.il for BNILANA@WEIZMANN.WEIZMANN.AC.IL by www.ccl.net (8.6.10/930601.1506) id IAA01566; Sun, 16 Apr 1995 08:34:32 -0400 Received: from WEIZMANN.WEIZMANN.AC.IL by WEIZMANN.weizmann.ac.il (IBM VM SMTP V2R2) with BSMTP id 3276; Sun, 16 Apr 95 15:34:12 +0300 Received: from WEIZMANN.WEIZMANN.AC.IL (NJE origin BNILANA@WEIZMANN) by WEIZMANN.WEIZMANN.AC.IL (LMail V1.2a/1.8a) with BSMTP id 8560; Sun, 16 Apr 1995 15:34:12 +0300 Date: Sun, 16 Apr 95 15:33:55 +0300 From: BNILANA@WEIZMANN.weizmann.ac.il Subject: Info wanted To: chemistry@ccl.net Message-Id: <950416.153411.+0300.BNILANA@WEIZMANN.WEIZMANN.AC.IL> X-Acknowledge-To: Dear Netters, I am sorry if it is not the right place for my querry, but I am looking for the experts who deal with the creation of the UV-Vis ChemStation software for the Hewlett-Packard HP 8453 UV- Vis spectrophotometer or the similar software for the new scanning UV- Vis Shimadzu spectrophotometers. Thank you in advance Yours sincerely Dr Jacob Malkin Department of Organic Chemistry The Weizmann Institute of Science 76100 Rehovot Israel Phone: 972-8-642197 Fax: 972-9-543917 E-mail: comalkin@weizmann.weizmann.ac.il From friedman@tammy.harvard.edu Sun Apr 16 16:45:29 1995 Received: from tammy.harvard.edu for friedman@tammy.harvard.edu by www.ccl.net (8.6.10/930601.1506) id QAA04564; Sun, 16 Apr 1995 16:34:33 -0400 Received: by tammy.harvard.edu (5.64/10.0) id AA07233; Sun, 16 Apr 95 16:37:10 -0400 Date: Sun, 16 Apr 95 16:37:10 -0400 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9504162037.AA07233@tammy.harvard.edu> To: john@cv1.chem.purdue.edu Subject: PSI88: psi1 on preplot .psi1 Cc: chemistry@ccl.net ascat 8% rpsi1 t7_debug EVALUATING THE SEMIEMPIRICAL WAVEFUNCTION 51 ATOMS TO BE PROCESSED 156 WAVEFUNCTIONS TO BE PROCESSED 0 = IONEMO 157 51 157 156 = I, NAT, J , NAO PROCESSING ATOM NUMBER 1 ATOMIC NUMBER 6 Bus error 0.6u 0.1s 0:01 60% 0+0k 0+0io 0pf+0w ascat 9% rpsi1 t7_debug >> out2fil ascat 10% more out2fil Bus error 0.6u 0.1s 0:02 34% 0+0k 0+0io 0pf+0w ascat 11% That's what I get when I run psi1 on a great big .psi1 file generated by preplot on a MOPAC .gpt file. I threw some writes into psi1.f to see what it thought the NAO and NAT were. It thinks correctly. Then it dies. But when I run psi1 on a .psi1 file generated exactly the same way, for a slightly smaller molecule, I get: rpsi1 t5_61 EVALUATING THE SEMIEMPIRICAL WAVEFUNCTION 37 ATOMS TO BE PROCESSED 112 WAVEFUNCTIONS TO BE PROCESSED 0 = IONEMO 113 37 113 112 = I, NAT, J , NAO PROCESSING ATOM NUMBER 1 ATOMIC NUMBER 6 PROCESSING ATOM NUMBER 2 ATOMIC NUMBER 6 PROCESSING ATOM NUMBER 3 ATOMIC NUMBER 6 Interrupt 8.3u 0.2s 0:28 30% 0+0k 23+0io 9pf+0w ascat 14% That is, it works fine till I kill it. I've increased MAXATM to 200 and MAXORB to 900 in this psi1.f, but it doesn't seem to help. Help? --Dawn friedman@tammy.harvard.edu From MXSchwartz@aol.com Sun Apr 16 17:30:40 1995 Received: from mail06.mail.aol.com for MXSchwartz@aol.com by www.ccl.net (8.6.10/930601.1506) id RAA04893; Sun, 16 Apr 1995 17:17:17 -0400 From: Received: by mail06.mail.aol.com (1.37.109.11/16.2) id AA128567005; Sun, 16 Apr 1995 17:16:45 -0400 Date: Sun, 16 Apr 1995 17:16:45 -0400 Message-Id: <950416171644_85150803@aol.com> To: CHEMISTRY@ccl.net Subject: Address Change Request Mr. Jan Labanowski: Sir: I am currently subscribing to the Computational Chemistry Mailing List and find it quite interesting and useful. I am writing to request that my E-mail address be changed from my Univ. Address ( MSCHWART@cas.unt.edu) to: MXSCHWARTZ@aol.com This will give me more time to study the messages in the evening and to more conveniently archive the important ones on my PC hard drive. Thanks Marty Schwartz From martin@ascat.harvard.edu Sun Apr 16 19:30:40 1995 Received: from midas.harvard.edu for martin@ascat.harvard.edu by www.ccl.net (8.6.10/930601.1506) id TAA06064; Sun, 16 Apr 1995 19:27:06 -0400 Received: from ascat.harvard.edu by midas.harvard.edu (4.1/SMI-DDN) id AA11600; Sun, 16 Apr 95 19:27:02 EDT Received: by ascat.harvard.edu (931110.SGI/930416.SGI) for @midas.harvard.edu:chemistry@ccl.net id AA07846; Sun, 16 Apr 95 19:27:03 -0400 Date: Sun, 16 Apr 95 19:27:03 -0400 From: martin@ascat.harvard.edu (LEM) Message-Id: <9504162327.AA07846@ascat.harvard.edu> To: chemistry@ccl.net Subject: G92 opt, flat PE surface I've sent this to help@gaussian.com, but, inexplicably, Doug Fox seems to decided to spend Easter Sunday offline :-) So I'm throwing the question out to the other poor souls who are working` this evening and tomorrow AM (Patriot's Day here in MA.) I did mention that the CCL will be featured on my thesis acknowledgements page, didn't I? Hi there. I know this question must have been covered in the workshop, but I can't find it in my notes. I have a great big molecule with five rings. It's just done about twenty cycles of the YES YES NO NO variety -- forces have been tiny since the first 8 cycles or so, it was a pretty good geometry. The oligomer is being held planar, but other than that it's free to wander, and it's been strolling around this flat potential surface like a windowshopper at a mall. What was it, precisely, that we're supposed to do when this happens? Switch optimization routines? Declare it optimized and the hell with it? Take up gardening? Sigh... Many thanks, as usual, Dawn Reply to either martin@ascat.harvard.edu or friedman@tammy.harvard.edu