From s196232@ccs.sogang.ac.kr Tue Aug 27 00:20:09 1996 Received: from ccs.sogang.ac.kr for s196232@ccs.sogang.ac.kr by www.ccl.net (8.7.5/950822.1) id XAA23995; Mon, 26 Aug 1996 23:59:56 -0400 (EDT) Received: from localhost by ccs.sogang.ac.kr (8.7.5/Sogang) id MAA21474; Tue, 27 Aug 1996 12:56:12 +0900 (KST) Date: Tue, 27 Aug 1996 12:56:12 +0900 (KST) From: Lee Tae Bum X-Sender: s196232@ccs To: chemistry@www.ccl.net Subject: G94 - Freq in win95 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLer, I try to calculate the freq. calc. in G94. My PC is the pentium 120Mz( 64RAM , 2Giga HD) in Win95. When I try to calculat the freq., the error message is " Win386 cause general protection error. " So the calculation is terminated in Link 1. cf. (Default.rou ---> SCF=Direct , Maxdisk=80000000 in D(1 Giga)) What is the problem? Does any system requirements are necessary? Is any problem in Win95? Any information will be helpful to me. Truly yours, From jeremy@med.su.oz.au Tue Aug 27 03:20:12 1996 Received: from blackburn.med.su.oz.au for jeremy@med.su.oz.au by www.ccl.net (8.7.5/950822.1) id CAA24820; Tue, 27 Aug 1996 02:57:54 -0400 (EDT) Received: (jeremy@localhost) by blackburn.med.su.oz.au (8.6.11/8.6.4) id QAA23653 for chemistry@www.ccl.net Tue, 27 Aug 1996 16:57:51 +1000 From: Jeremy R Greenwood Message-Id: <199608270657.QAA23653@blackburn.med.su.oz.au> Subject: compound methods - G2 theory To: chemistry@www.ccl.net Date: Tue, 27 Aug 1996 16:57:50 +1000 (EST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Greetings all, I'm attempting to calculate high accuracy energies for a series of species, and would like to use a compound method. G2 energies, or failing that G2(MP2) would be the obvious method of choice. Unfortunately, G2 is just out of reach; QCISD(T)/6-311G(d,p) is too expensive, as is MP4. However, QCISD(T)/6-31G(d,p) is not, nor are MP2 calculations. Questions: Are there somewhat less expensive compound methods which are recommended? Would substituting QCISD(T)/6-31G(d,p) for QCISD(T)/6-311G(d,p) make a complete nonsense of G2(MP2)? Could the basis-set mismatch be corrected? Is delta-E-HLC specific to the G-theory basis sets and therefore not portable to a modified method? I'm considering the following simple alternative: at MP2/6-31g(d,p) geom E = (HF)ZPE*0.9 + MP2/6-311G++(3df,3pd) + QCISD(T)/6-31G(d,p) - MP2/6-31g(d,p) Thanks, Jeremy From owner-chemistry@ccl.net Tue Aug 27 05:20:12 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id EAA25349; Tue, 27 Aug 1996 04:40:46 -0400 (EDT) Received: from euch4e.chem.emory.edu for qiang@euch4e.chem.emory.edu by bedrock.ccl.net (8.7.5/950822.1) id EAA24368; Tue, 27 Aug 1996 04:40:45 -0400 (EDT) From: Received: from localhost by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA13527; Tue, 27 Aug 1996 04:39:19 -0400 Date: Tue, 27 Aug 1996 04:39:19 -0400 (EDT) Reply-To: qiang@euch4e.chem.emory.edu To: jeremy@med.su.oz.au Cc: CCLink Subject: "G2" for larger systems.... Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Jeremy asked the following questions... _______________________________________________ Are there somewhat less expensive compound methods (G2) which are recommended? _______________________________________________ I'm not particularly experienced in this issue, but there are several related works in our group (K. Morokuma), which might provide some useful info. First of all, there are always those scaling approaches, which works rather well in many cases, including transition metal chemistry. One of them is the so-called PCI-80, proposed by M. Svensson and P. Sigbahn. Secondly, some of our group memebrs are working on the so-called IMOMO method, which is basically treating the active part with high accuracy, and the rest with relatively low accuracy. Indeed, in most chemical reactions, correlation effects are rather localized, the inactive part are either correlation-insensitive, or effects simply cancels out if one considers the relative reaction profile. In those cases, one can do really high level calculations such as G2 on the active site. For example, people in our group did some benchmark calculations on a series D-A reactions( with large substituents) and found really good agreement with several gas phase exp. results. They've also done some systematic studies on the S/T transition energies for a series of large molecules,and again found promising results. I guess the merit of those approach is, one does't really need any new code to do the calculation, (provided that u have a decent geometry, people in our group are also doing geom. optimization using IMOMO/IMOMM). All u have to do is, do a few single points calc. at different levels, and put them together. Sophisticated mathmatics doesn't always mean better results. (although personally I like rigorous math better:-) Any way, that's what I can think of and what I'm relatively familar with. If u r interested, u can contact me or froese@euch4g.chem.emory.edu for some references. Hope this will help in some way.. ______________________________________________________________ Qiang Cui Dept. of Chem. Emory Univ. 508 Webster Dr. Apt.#2 Atlanta, GA 30322. Decatur, GA 30033. (404)-727-2381 (404)-636-6149 http://tswww.cc.emory.edu/~qcui ______________________________________________________________ From raperez@valdivia.uca.uach.cl Tue Aug 27 08:20:14 1996 Received: from valdivia.uca.uach.cl for raperez@valdivia.uca.uach.cl by www.ccl.net (8.7.5/950822.1) id IAA26212; Tue, 27 Aug 1996 08:11:34 -0400 (EDT) Received: by valdivia.uca.uach.cl (AIX 3.2/UCB 5.64/4.03) id AA20506; Tue, 27 Aug 1996 08:06:39 -0400 Date: Tue, 27 Aug 1996 08:06:38 -0400 (EDT) From: "Dr. Ramiro Arratia Perez" Subject: II Workshop Computational Chemistry, CHILE To: chemistry@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, The II Workshop on Computational Chemistry and Molecular Spectroscopy will be held in the city of Valdivia (800 km south santiago) on December 9-11, 1996. Valdivia is located in the Lakes Region of Chile (about 7 lakes) and it is surrounded by 4 rivers. The average temperature in december is about 21 C. There are very high and beautiful vulcanos (Villarrica and Osorno) nearby. The Workshop will be related to all aspects of computational chemistry and molecular spectroscopy with special attention to new methodologies applied to a variety of interesting fields. Costs: Faculties and Researches $ 70.000 (US$ 175) Students $ 30.000 (Us$ 75) Contributions (one standard page) should be received by October 30,1996 For more information (scientific and touristic) please contact: Ramiro Arratia Perez Instituto de Quimica Universidad Austral de Chile Valdivia Chile FAX (56)63-221599/221294 Phones: Off. (56)63-221902 e-mail: raperez@valdivia.uca.uach.cl From akutatel@du.edu Tue Aug 27 17:20:22 1996 Received: from odin.cair.du.edu for akutatel@du.edu by www.ccl.net (8.7.5/950822.1) id RAA27897; Tue, 27 Aug 1996 17:17:02 -0400 (EDT) Received: from kizh.biochem.du.edu by odin.cair.du.edu; (5.65v3.2/1.1.8.2/19Apr96-0816AM) id AA15690; Tue, 27 Aug 1996 11:05:41 -0600 Received: by kizh.biochem.du.edu with Microsoft Mail id <01BB9408.7AFBEB80@kizh.biochem.du.edu>; Tue, 27 Aug 1996 11:11:22 -0600 Message-Id: <01BB9408.7AFBEB80@kizh.biochem.du.edu> From: Andrei Kutateladze To: "'CompChemList'" Subject: computation of zfs parameters Date: Tue, 27 Aug 1996 11:11:21 -0600 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Netters, Is anyone aware of an ab initio or semiempirical package capable of computing Zeeman zero-field splitting parameters for organic molecules and predicting their EPR spectra? Please, e-mail your responses directly to me, I will summarize. Andrei akutatel@du.edu Andrei Kutateladze University of Denver From evaldera@quantum.ivic.ve Tue Aug 27 17:40:31 1996 Received: from quantum.ivic.ve for evaldera@quantum.ivic.ve by www.ccl.net (8.7.5/950822.1) id RAA27856; Tue, 27 Aug 1996 17:12:04 -0400 (EDT) Received: (from evaldera@localhost) by quantum.ivic.ve (8.7.4/8.7.3) id MAA27842; Tue, 27 Aug 1996 12:14:20 GMT From: Elmer Valderrama Message-Id: <199608271214.MAA27842@quantum.ivic.ve> Subject: compound methods To: CHEMISTRY@www.ccl.net (ccl) Date: Tue, 27 Aug 1996 12:14:19 +0000 (GMT) Content-Type: text Just to call your attention on the work "Combining MCSCF and DFT for dyn. electron correlation" N.O.J. Malcom and J.J.W.McDouall, J. Phys. Chem 100(24) 10131-10134 (1996) where an interesting proposal is advanced concerning compound methods. This possibility (MCSCF (or CASSCF) + DFT) was probably first noted by Clementi in 1974, but a way to do it was not advanced (see ref in work cited aboved) Elmer From aefrisch@lorentzian.com Tue Aug 27 23:20:20 1996 Received: from relay5.UU.NET for aefrisch@lorentzian.com by www.ccl.net (8.7.5/950822.1) id WAA29011; Tue, 27 Aug 1996 22:27:07 -0400 (EDT) Received: from uucp4.UU.NET by relay5.UU.NET with SMTP (peer crosschecked as: uucp4.UU.NET [192.48.96.35]) id QQbeqr09061; Tue, 27 Aug 1996 22:25:49 -0400 (EDT) Message-Id: Received: from m10.UUCP by uucp4.UU.NET with UUCP/RMAIL ; Tue, 27 Aug 1996 22:25:49 -0400 Received: by m10.lorentzian.com; Tue, 27 Aug 1996 18:35:34 -0400 From: aefrisch@lorentzian.com (AEleen Frisch) Subject: Re: CCL:compound methods - G2 theory To: uunet!med.su.oz.au!jeremy@uunet.uu.net (Jeremy R Greenwood) Date: Tue, 27 Aug 1996 18:35:33 -0400 (EDT) Cc: chemistry@www.ccl.net In-Reply-To: <199608270657.QAA23653@blackburn.med.su.oz.au> from "Jeremy R Greenwood" at Aug 27, 96 04:57:50 pm X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > G2 energies, or failing that G2(MP2) would be the obvious method of choice. > Unfortunately, G2 is just out of reach; QCISD(T)/6-311G(d,p) is too > expensive, as is MP4. However, QCISD(T)/6-31G(d,p) is not, nor are MP2 > calculations. The Complete Basis Set methods (CBS) of Petersson and coworkers are an attractive alternative, especially CBS-4 and CBS-Q. They are also compound models. They are automated in G94 and we discuss them in chapter 7 of Exploring Chemistry.