From sling@euclid.chem.washington.edu Thu Nov 25 01:50:25 1993 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.4/930601.1506) id BAA27335; Thu, 25 Nov 1993 01:35:26 -0500 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA32046; Wed, 24 Nov 1993 22:38:19 -0800 Date: Wed, 24 Nov 1993 22:38:19 -0800 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9311250638.AA32046@euclid.chem.washington.edu> To: chemistry@ccl.net, mercie@med.cornell.edu Subject: Re: prolate / oblate spheroidal coordinates The following are what I found in Arfken (3rd Ed) page 117: Morse, PM and Feshbach, H, "Methods of THeoretical Physics", NY:McGraw Hill (1953). Chapter 5 inlcudes a description of several different coordinate s systems. Note carefully that M&F are not above using left-handed coor- dinate systems even for cartesian coordinates. ... 11 additional fascinating but seldom encountered orthogonal coordinate systems are discussed in the second (1970) edition of the above book. From peeter@chem.ut.ee Thu Nov 25 07:50:28 1993 Received: from giga.chem.ut.ee for peeter@chem.ut.ee by www.ccl.net (8.6.4/930601.1506) id HAA28699; Thu, 25 Nov 1993 07:22:48 -0500 Received: by giga.chem.ut.ee (Linux Smail3.1.28.1 #14) id m0p2i7v-000243C; Thu, 25 Nov 93 14:56 Message-Id: From: peeter@chem.ut.ee (Peeter Burk) Subject: Mopac6.0 under Linux To: CHEMISTRY@ccl.net Date: Thu, 25 Nov 1993 14:56:59 +0000 () X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 699 Dear Netters, I have been trying to compile Mopac 6.0 under Linux (free Unix-like OS for i386/486), but with little success: litle jobs like H2O run neatly, but any bigger job lock my machine after some minutes. So I want to ask the community: have someone got Mopac 6.0 succesfully compiled under Linux and is willing to share his experience or may be even patched sources? And I am also interested which other comp.chem. programs are available under Linux. Thanks for reading (and answering) Peeter -- Peeter Burk Jakobi 2, EE2400 Tartu, Estonia Institute of Chemical Physics Phone (372-34) 31-263 Tartu University Fax (372-72) 41-453 Estonia E-mail peeter@chem.ut.ee From hcj@gull.uncc.edu Thu Nov 25 09:50:30 1993 Received: from ncnoc.concert.net for hcj@gull.uncc.edu by www.ccl.net (8.6.4/930601.1506) id JAA29191; Thu, 25 Nov 1993 09:40:29 -0500 Received: from mosaic.uncc.edu by ncnoc.concert.net (5.65/tas-concert/aug93) id AA03148; Thu, 25 Nov 93 09:40:06 -0500 Received: from gull.uncc.edu by mosaic.uncc.edu (4.1/SMI-4.1) id AA26919; Thu, 25 Nov 93 09:40:04 EST Received: by gull.uncc.edu (920330.SGI/890607.SGI) (for CHEMISTRY@ccl.net) id AA05014; Thu, 25 Nov 93 09:39:31 -0500 Date: Thu, 25 Nov 93 09:39:31 -0500 From: hcj@gull.uncc.edu (Harry C. Johnson) Message-Id: <9311251439.AA05014@gull.uncc.edu> To: peeter@chem.ut.ee Cc: CHEMISTRY@ccl.net In-Reply-To: (peeter@chem.ut.ee) Subject: Re: Mopac6.0 under Linux I am using Linux on a couple of the PC's in our department, but I don't have any comp. chem. software running on any of them. I would like to know what responses if any you get to your question, and also where did you get the source for mopac 6.0? Thanx for your time! -Harry From system@alchemy.chem.utoronto.ca Thu Nov 25 10:06:34 1993 Received: from alchemy.chem.utoronto.ca for system@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id JAA29151; Thu, 25 Nov 1993 09:22:08 -0500 Received: from localhost (system@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id JAA11686 for CHEMISTRY@ccl.net; Thu, 25 Nov 1993 09:23:35 -0500 Date: Thu, 25 Nov 1993 09:23:35 -0500 From: System Admin (Mike Peterson) Message-Id: <199311251423.JAA11686@alchemy.chem.utoronto.ca> To: CHEMISTRY@ccl.net Subject: Re: Mopac6.0 under Linux The same comments I made about MOPAC 93 apply to MOPAC 6 too - make sure that you do not try to use "stack" variables in subroutines. Compile everything "static" (automatic SAVE), and you will probably need to force zeroing of all variables too. I had to make a lot of patches to the QCPE MOPAC source to make it pass the validation suite, and there were also some patches posted here (and put in the QCPE Bulletin) which should be made too. I have found that if you can run this input file, as well as the validation suite (and I also run every job from Appendix D), you've probably got a working version: AM1 DOUBLET TS alpha, beta-unsat acid from george@gravity.cray.com (George Fitzgerald) carboxyl radical for decarboxylation (correct answer is 3.19 Kcal) C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3262 O 1.2235372 1 0.000000 0 0.000000 0 1 0 0 -0.2483 O 1.2372997 1 118.704508 1 0.000000 0 1 2 0 -0.3070 C 2.1148597 1 157.902093 1 -174.337130 1 1 2 3 -0.0873 C 1.3006401 1 121.439811 1 -174.074926 1 4 1 3 -0.2313 H 1.0750946 1 98.120631 1 6.535395 1 4 1 3 0.2176 H 1.1001354 1 122.939376 1 2.612134 1 5 4 6 0.1720 H 1.1027606 1 120.905097 1 -178.797410 1 5 4 6 0.1580 Mike.