From ipcakc@vigyan.ernet.in Thu Jan 20 04:51:36 1994 Received: from relay2.UU.NET for ipcakc@vigyan.ernet.in by www.ccl.net (8.6.4/930601.1506) id EAA24237; Thu, 20 Jan 1994 04:34:18 -0500 Received: from spool.uu.net (via LOCALHOST) by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAvzqk21811; Thu, 20 Jan 94 04:34:14 -0500 Received: from sangam.UUCP by uucp5.uu.net with UUCP/RMAIL (queueing-rmail) id 043005.15813; Thu, 20 Jan 1994 04:30:05 EST Received: from vigyan.UUCP by sangam.ncst.ernet.in (4.1/SMI-4.2-ERNET-relay) with UUCP id AA16969; Thu, 20 Jan 94 14:26:17+0530 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA14555; Thu, 20 Jan 94 13:45:50 EST Received: by vigyan.iisc.ernet.in (smail2.3) id AA17805; 20 Jan 94 13:45:15 EST (Thu) To: CHEMISTRY@ccl.net Subject: Negative Activation Barriers Date: 20 Jan 94 13:45:15 EST (Thu) From: ipcakc@vigyan.iisc.ernet.in Message-Id: <9401201345.AA17805@vigyan.iisc.ernet.in> Dear Netters, Please feed me with details regarding Negative Activation Barriers (if possible with a couple of references). Sridhar Department of Inorganic and Physical Chemistry, I.I.Sc., Bangalore - 560 012 - INDIA From HUCKRIEDE@rulgca.LeidenUniv.nl Thu Jan 20 10:52:52 1994 Received: from rulway.LeidenUniv.nl for HUCKRIEDE@rulgca.LeidenUniv.nl by www.ccl.net (8.6.4/930601.1506) id KAA26047; Thu, 20 Jan 1994 10:23:17 -0500 From: Received: from rulsur (rulsur.LeidenUniv.nl) by rulway.LeidenUniv.nl with SMTP id AA19291 (5.65c+/IDA-1.4.4 for ); Thu, 20 Jan 1994 16:23:02 +0100 Received: from RULGCA by rulsur.LeidenUniv.nl (PMDF V4.2-11 #2497) id <01H7WU9AS76O0006AB@rulsur.LeidenUniv.nl>; Thu, 20 Jan 1994 16:22:44 N Received: from rulgca.LeidenUniv.nl by rulgca.LeidenUniv.nl (PMDF V4.2-10 #2497) id <01H7WU53O5CG00010Y@rulgca.LeidenUniv.nl>; Thu, 20 Jan 1994 16:20:51 MET Date: Thu, 20 Jan 1994 16:20:51 +0100 (MET) Subject: MOPAC under Linux To: CHEMISTRY@ccl.net Message-Id: <01H7WU53O78200010Y@rulgca.LeidenUniv.nl> X-Envelope-To: CHEMISTRY@ccl.net X-Vms-To: IN%"CHEMISTRY@ccl.net" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Hello All, Has anyone of you ever ported Mopac to Linux ? Would you please share the experiences ? Thanx in advance Dirk Huckriede From C1790@SLVAXA.UMSL.EDU Thu Jan 20 11:51:37 1994 Received: from SLVAXA for C1790@SLVAXA.UMSL.EDU by www.ccl.net (8.6.4/930601.1506) id LAA26640; Thu, 20 Jan 1994 11:31:32 -0500 From: Received: from SLVAXA.UMSL.EDU by SLVAXA.UMSL.EDU (PMDF V4.2-11 #2503) id <01H7WHIVB3GWB9SPK9@SLVAXA.UMSL.EDU>; Thu, 20 Jan 1994 10:32:52 CST Date: Thu, 20 Jan 1994 10:32:52 -0600 (CST) Subject: CALCULATIONS ON FURAN, DIHYDROFURNA, TETRAHYDROFURAN To: chemistry@ccl.net Message-id: <01H7WHIVBMR6B9SPK9@SLVAXA.UMSL.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT ONE OF MY COLLEAGUES IS INTERESTED IN FINDING REFERENCES TO ANY CALCULATIONS (MECHANICS, DYNAMICS, QUANTUM) ON FURAN, DIHYDROFURAN, AND TETRAHYDROFURAN, OR ANY DERIVATIVES OF THESE. ANY SUGGESTIONS OR REFERENCES WOULD BE APPRECIATED. BILL WELSH UNIV. OF MISSOURI-ST. LOUIS C1790@SLVAXA From hcj@gull.uncc.edu Thu Jan 20 12:51:38 1994 Received: from mail.uncc.edu for hcj@gull.uncc.edu by www.ccl.net (8.6.4/930601.1506) id MAA27214; Thu, 20 Jan 1994 12:15:50 -0500 Received: from gull.uncc.edu (gull.uncc.edu [152.15.52.2]) by mail.uncc.edu (8.6.4/8.6.4) with SMTP id MAA02830; Thu, 20 Jan 1994 12:15:17 -0500 Received: by gull.uncc.edu (920330.SGI/890607.SGI) (for CHEMISTRY@ccl.net) id AA23628; Thu, 20 Jan 94 10:40:14 -0500 Date: Thu, 20 Jan 94 10:40:14 -0500 From: hcj@gull.uncc.edu (Harry C. Johnson) Message-Id: <9401201540.AA23628@gull.uncc.edu> To: HUCKRIEDE@rulgca.LeidenUniv.nl Cc: CHEMISTRY@ccl.net In-Reply-To: <01H7WU53O78200010Y@rulgca.LeidenUniv.nl> (HUCKRIEDE@rulgca.LeidenUniv.nl) Subject: Re: MOPAC under Linux There was something about this a while back. I grabbed the soures for MOPAC 6.0 and tried to compile them under linux, but I didn't have much luck. I didn't put a lot of effort into it, but it wouldn't compile 'straight out of the box'. I would appreciate a summary of the replies you get if it is not too much trouble. Thanks! -Harry From jstewart@fujitsu.fai.com Thu Jan 20 12:53:47 1994 Received: from mail.barrnet.net for jstewart@fujitsu.fai.com by www.ccl.net (8.6.4/930601.1506) id MAA27360; Thu, 20 Jan 1994 12:36:26 -0500 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA15476; Thu, 20 Jan 94 09:36:26 -0800 Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA24801; Thu, 20 Jan 94 09:36:02 PST Date: Thu, 20 Jan 94 09:36:02 PST From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9401201736.AA24801@fujitsu.fai.com> To: chemistry@ccl.net Subject: Help wanted with MOPAC Can anyone help me with a MOPAC user's problem. The following system optimizes with great difficulty: C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 -0.0166 C 2.81240936 1 0.0000000 0 0.0000000 0 1 0 0 -0.1114 C 1.40080247 1 59.9807428 1 0.0000000 0 1 2 0 -0.0758 C 1.39578680 1 60.0724519 1 -175.6464885 1 1 2 3 -0.0750 C 1.40657165 1 59.8002589 1 -4.8265486 1 2 1 3 0.0074 C 1.40766029 1 59.8397867 1 178.8447129 1 2 1 3 0.0041 H 1.09158307 1 178.4643089 1 75.5785133 1 1 2 3 0.0680 H 1.09420894 1 119.8471439 1 173.0219276 1 3 1 2 0.0707 H 1.09090199 1 120.3429052 1 -179.8159897 1 4 1 2 0.0713 H 1.09021134 1 121.5310642 1 -177.3488763 1 5 2 1 0.0783 H 1.09124131 1 121.0364375 1 178.8654572 1 6 2 1 0.0817 C 1.50817055 1 176.8162974 1 -176.5943938 1 2 1 3 0.3420 O 1.19541323 1 131.3383140 1 -157.6596572 1 12 2 5 -0.2820 O 1.42321352 1 114.6569269 1 18.4221294 1 12 2 5 -0.1627 The problem is this: The odd electron can go into one of two M.O.'s. If it goes into the lower energy M.O., then after Dewar's half-electron correction, the resulting state energy is higher than if it had gone into the higher energy M.O. All the math seems correct, and the theory looks O.K. During the optimization, the odd electron goes into the lower energy M.O, and the geometry optimizes to the point where the other M.O. becomes the lower energy M.O. The state energy then discontinuously rises, and the geometry optimizes so that the first M.O. becomes lower in energy once again. This is a frustrating system, as it appears to be un-optimizable. After spending several days working on it, I now appeal for suggestions. The constraints on suggestions are (1) the method used must be RHF, (2) the geometry must not be restrained (all parameters must be optimized). I would prefer the EF method to be used for optimizing the geometry, but BFGS would be acceptable. Please send suggestions to me directly, and use as subject "C6H5O2". Jimmy Stewart