From skson@pbo.kaist.ac.kr Thu Apr 10 02:35:33 1997 Received: from pbo.kaist.ac.kr for skson@pbo.kaist.ac.kr by www.ccl.net (8.8.3/950822.1) id BAA23472; Thu, 10 Apr 1997 01:58:45 -0400 (EDT) From: Received: by pbo.kaist.ac.kr (AIX 4.1/UCB 5.64/4.03) id AA23606; Thu, 10 Apr 1997 16:00:47 +1000 Date: Thu, 10 Apr 1997 16:00:47 +1000 Message-Id: <9704100600.AA23606@pbo.kaist.ac.kr> To: chemistry@www.ccl.net Subject: SCRF program Dear Netters, I am interested in SCRF programming. The SCRF calculations require molecular volume, using Onsager model. Can anybody tell me about an independent program which calculate only molecular volume at Hartree-Fock level? Thanks to all that answered. Son Sang-kil Department of Chemistry, KAIST South Korea e-mail : skson@pbo.kaist.ac.kr From ps@ocisgi7.unizh.ch Thu Apr 10 04:35:14 1997 Received: from rzusuntk.unizh.ch for ps@ocisgi7.unizh.ch by www.ccl.net (8.8.3/950822.1) id DAA24323; Thu, 10 Apr 1997 03:51:06 -0400 (EDT) Received: from ocisgi7.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.14) id AA10999; Thu, 10 Apr 97 09:51:02 +0200 Received: by ocisgi7.unizh.ch (950215.SGI.8.6.10/920502.SGI) for CHEMISTRY@www.ccl.net id JAA11095; Thu, 10 Apr 1997 09:51:01 +0200 From: ps@ocisgi7.unizh.ch (Serge Pachkovsky) Message-Id: <199704100751.JAA11095@ocisgi7.unizh.ch> Subject: Could someone with access to Mopac93 Rev. 2 run a test for me? To: CHEMISTRY@www.ccl.net Date: Thu, 10 Apr 1997 09:51:01 +0200 (MDT) X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi everybody, Could some kind soul on the net with access to Mopac93 *Rev. 2* run a short (less than a minite on anything faster than i486-66) test job for me? Please answer by e-mail, and my apologies to everyone who expected a real QC question ;-) Regards, /Serge.P From tamasgunda@tigris.klte.hu Thu Apr 10 06:35:15 1997 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.8.3/950822.1) id GAA24987; Thu, 10 Apr 1997 06:02:06 -0400 (EDT) Message-Id: <199704101002.GAA24987@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Thu, 10 Apr 1997 11:59:47 EDT Comments: Authenticated sender is X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Thu, 10 Apr 1997 11:59:47 +1 Subject: Re: Dihedral Angle Driver and HyperChem Reply-To: tamasgunda@tigris.klte.hu Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) Patrick Kano wrote: > I read that the MM2 force field contains a DIHEDRAL ANGLE DRIVER, which > allows the user to scan part of the potential surface in search of local > minima. > > Can anyone tell me if the MM+ force field which is available in HyperChem > (and which is a variation of the MM2 force field) contains this facility? If > so, how does it compare to other conformational search methods such as > simulated annealing. Not the forcefields itself contain the dihedral driver, but the program & interface, in which the MM procedure has been implanted and realized. In HyperChem there is no dihedral driver, but you can yourself "program" it by creating a script file. Consult the manual of HyperChem. It seems to be difficult only the first time. best wishes Tamas Gunda ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From kordas@cyclades.nrcps.ariadne-t.gr Thu Apr 10 16:35:21 1997 Received: from dias.servicenet.ariadne-t.gr for kordas@cyclades.nrcps.ariadne-t.gr by www.ccl.net (8.8.3/950822.1) id PAA28743; Thu, 10 Apr 1997 15:51:56 -0400 (EDT) Received: from isosun.ariadne-t.gr by dias.servicenet.ariadne-t.gr with SMTP (1.37.109.4/16.2) id AA26251; Thu, 10 Apr 97 22:58:38 +0200 Organization: N.C.S.R DEMOKRITUS, ARIADNE NETWORK, Agia Paraskeui 15 310, Attiki, GREECE, tel: +30 1 6536351, 6513392 fax: +30 1 6532910 Received: from cyclades (cyclades.nrcps.ariadne-t.gr) by isosun.ariadne-t.gr (4.1/SMI-4.0-MHS-6.0) id AA18646; Thu, 10 Apr 97 22:37:53 +0300 X-Ncc-Regid: gr.ariadnet Received: from localhost by cyclades (8.6.4/10.1) id WAA29408; Thu, 10 Apr 1997 22:52:19 +0200 Date: Thu, 10 Apr 1997 22:52:19 +0200 From: "KORDAS G." X-Sender: kordas@cyclades To: chemistry@www.ccl.net Subject: Re: g94 basis set problem Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII From ludek@ics.muni.cz Wed Apr 9 12:35:05 1997 Subject: G94 basis set problem Dear CCL, I got the following problem when using Gaussian 94 (rev. D.4). Doing some calculations with an in house defined basis set (for Hg) I got the following message (after one and half hour of CPU on our R10000 based POWER Challenge): **** Fatal Problem: The largest alpha MO coeffient is 0.11335235D+04 Error termination via Lnk1e in /packages/run/g94_D4/g94/l801.exe. The calculation was single point SCF MP2=Full. As the guess is that there is some problem with the check on linear dependency of the defined basis, I would like to ask you for any option/parametr how to reduce the internal cutoff values for this case. Any help will be really appreciated. Thank you very much in advance. Ludek Matyska, PhD Institute of Computer Science Masaryk University Botanicka 68a 602 00 Brno Fax: ++420-5-41212747 Czech Republic Phone: ++420-5-41512213 e-mail: ludek@ics.muni.cz ++420-5-740267 Dear Ludek, In the route line (#P), include IOP(8/11=1) This will give a warning about large eigenvalues but not crash the run. Best wishes, John Dr. John Waite, e-mail: chem8@york.ac.uk or The National Hellenic Research Foundation, rosen@cyclades.nrcps.ariadne-t.gr Organic and Pharaceutical Institute, phone: ++30-1-7238958 (direct) Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 c/o Dr. G.Kordas, e-mail john@john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece From ccl@www.ccl.net Tue Apr 8 14:56:12 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA12196; Tue, 8 Apr 1997 14:15:52 -0400 (EDT) Received: from nz11.rz.uni-karlsruhe.de for Joachim.Schummer@geist-soz.uni-karlsruhe.de by bedrock.ccl.net (8.8.3/950822.1) id OAA17857; Tue, 8 Apr 1997 14:15:34 -0400 (EDT) Received: from ips01 (actually ips01.geist-soz.uni-karlsruhe.de) by nz11.rz.uni-karlsruhe.de with SMTP (PP); Tue, 8 Apr 1997 20:15:31 +0200 Message-ID: <334AF8F5.2072@geist-soz.uni-karlsruhe.de> Date: Tue, 08 Apr 1997 19:03:33 -0700 From: Joachim Schummer Reply-To: Joachim.Schummer@geist-soz.uni-karlsruhe.de Organization: Institut fuer Philosophie, Universitaet Karlsruhe X-Mailer: Mozilla 3.01 [de] (Win16; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Philosophy of Chemistry Journal Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Journal Announcement "Philosophy of Chemistry"! The former Bulletin of the German Working Group "Philosophy and Chemistry" has been extended to an online journal published at the University of Karlsruhe, Germany: HYLE. An International Journal for the Philosophy of Chemistry http://www.uni-karlsruhe.de/~philosophie/hyle.html HYLE is dedicated to all philosophical aspects of chemistry. Detailed informations concerning scientific concept, subscription, and contributing to HYLE are available on the homepage. The former issues (1.1995, 2.1996) as well as a preview of 3.1997 are available. There is also a Collected Bibliography "Philosophy of Chemistry" (more than 1500 titles!) including articles on the history of theories, ideas, and concepts of chemistry. Web sites containing related links, new publications, and current activities in the philosophy of chemistry are in progress. (Please mail anything of interest to me). Regards, Joachim Schummer ------------------------------------------------------------ Dr. Joachim Schummer Institute of Philosophy, University of Karlsruhe Postfach 69 80, D-76128 Karlsruhe, GERMANY From ccl@www.ccl.net Tue Apr 8 14:56:22 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA12131; Tue, 8 Apr 1997 14:06:33 -0400 (EDT) Received: from ns3.umkc.edu for aholder@CCTR.UMKC.EDU by bedrock.ccl.net (8.8.3/950822.1) id OAA17703; Tue, 8 Apr 1997 14:06:22 -0400 (EDT) Received: from holder.chem.umkc.edu by ns3.umkc.edu (5.65v3.2/1.1.10.5/01Jan97-0538PM) id AA32309; Tue, 8 Apr 1997 13:06:22 -0500 X-Mailer: InterCon tcpCONNECT4 4.0.2 (Macintosh) Mime-Version: 1.0 Message-Id: <9704081306.AA20330@134.193.11.2> Date: Tue, 8 Apr 1997 13:06:20 -0500 From: "Andy Holder" To: chemistry@ccl.net Subject: Re: CCL:PM3 AND AM1 FOR H BONDS Content-Type: Text/Plain; charset=US-ASCII Content-Disposition: Inline Netters, In reply to: > 1997 April 8 > > There was a recent question about AM1 vs. PM3 for studying hydrogen > bonds. > > Dr J. J. P. Stewart, the inventor of PM3, tells me that he can't find > a specific ref to this, but Shields has published on the superiority > of PM3 in the last 3 years or so. Some other refs to PM3 cf. AM1 (I > don't know offhand if any of these are on H bonding): > > 1) Extensive comparison: J Computer-Aided Molecular Design, 4 > (1990) Issue 1 (Special issue) ; discusses PM3, AM1 and MNDO > 2) W. Thiel, Tetrahedron, 44 (1988) 7393 > 3) J. J. P. Stewart, J Comp Chem 11 (1990) 543 10 (1989) 209 10 > (1989) 221 12 (1991) 320 > 4) Dewar et al J Comp Chem 11 (1990) 541 > 5) Smith et al J Comp Chem 13 (1992) 640 > 6) In a letter to the Net (1995), Andy Holder (SemiChem) said: PM3 > is better than AM1 for NO2 compounds and usually a little better > for geom's. It is not as good for MO's and is unreliable for > charges. > ------------- > > If you try to optimize the water dimer with PM3, you get the right > geom.; if you use AM1 you get the wrong one. See too "Experiments > in Computational Organic Chemistry", by Hehre, Burke, Shusterman > and Pietro (Wavefunction, 1993), p. 43, where PM3 is recommended > for H-bonded molecules because, it is said, it works better than AM1. There IS a reference that specifically addresses this in a variety of contexts (I know because I wrote it!): Holder, A. J.; Evleth, E. M. in Modeling the Hydrogen Bond; Smith, D. A.; American Chemical Society, Washington, DC, 1994; pp 113. Regards, Andy Holder (Semichem AND UMKC) -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- UUUU UUU MMM MMKK KKKK CCCC | ANDREW J. HOLDER UU U MM MMK K CC CC | Assoc. Prof. of Comp./Org. Chemistry UU U MMM M MK KK CCC | Dept. of Chemistry UU U M MM MK KK CC CC | University of Missouri-Kansas City UUUUU MMM M MMKK KK CCCC | Kansas City, MO 64110 KK | aholder@cctr.umkc.edu K | (816) 235-2293, FAX (816) 235-5502 -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-