From toukie@zui.unizh.ch Fri Dec 22 03:20:15 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id DAA12927; Fri, 22 Dec 1995 03:19:35 -0500 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA14228; Fri, 22 Dec 95 09:19:26 +0100 X-Nupop-Charset: Swiss Date: Fri, 22 Dec 1995 10:19:58 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <37199.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: ? re STERIMOL notation Dear Colleagues; For those of you who are familiar with the STERIMOL molecular steric parameter programme: is HC2(H)RDC2(H)RC(H,H)RC6(X1)RDC6(OH)RDC6(H)RDC6(DC6(H)RDC6(H)RDX1)H* a proper STERIMOL linear input structure for o-allylphenol? If it is indeed correct, please confirm; if it is not, where have I erred? Thanks in advance to all responders. And schoene Festtage to everyone. Sincerely, (Dr.) S. Shapiro ZH, CH toukie@zui.unizh.ch From owner-chemistry@ccl.net Fri Dec 22 04:35:15 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA13989; Fri, 22 Dec 1995 04:21:56 -0500 Received: from vm1.sdi.uam.es for DEPAZ@vm1.sdi.uam.es by bedrock.ccl.net (8.7.1/950822.1) id EAA10929; Fri, 22 Dec 1995 04:21:52 -0500 (EST) Message-Id: <199512220921.EAA10929@bedrock.ccl.net> Received: from vm1.sdi.uam.es by vm1.sdi.uam.es (IBM VM SMTP V2R2) with BSMTP id 0442; Fri, 22 Dec 95 10:19:36 HOE Received: from vm1.sdi.uam.es (DEPAZ) by vm1.sdi.uam.es (Mailer R2.08) with BSMTP id 1045; Fri, 22 Dec 95 10:19:35 HOE Date: Fri, 22 Dec 95 10:11:43 HOE From: "Dr. Jose Luis Garcia de Paz" Organization: Native address: Subject: mp2 optimization in G94 for big systems To: CCL list Dear CCL, Merry Christmas and a Happy New Year 1996. I need your help. Because a refree comment, I must perform a MP2 geometry optimization of a system with 310 basis funcions. I am using Alpha DEC 3000-600 computer with 128 Mb ram and two scratch disk, one of 2 GB and the second one of 1Gb. I am using Gaussian 94 rev C2. From Gaussian manual I understand (may be I am wrong) I may perform a geometry optimization with no disk space restrictions. It is only a matter of cpu time. I tested three sets of keywords, and all gives a device full. Allways the 2Gb disk becomes 100% full. Can anybody give me a hint to solve the problem?. Thank you very much, Jose 1) first test %chk=myfile.chk %mem=14000000 # GEOM=COORD MP2=(VERYSTINGY,DIRECT) SCF=DIRECT 6-31G** OPTCYC=99 # SCFCYC=99 DENSITY=MP2 OPT=CALCHFFC MAXDISK=240MW big molecule with 310 basis functions. 0 1 7 1.235588554 0.601793420 0.000000000 ---- more atoms ----- 2) second test. %chk=myfile.chk %mem=14000000 %rwf=/usr/users/scr/,245MW,/usr/users/tmp/,122MW # GEOM=COORD MP2=(STINGY,DIRECT) SCF=DIRECT 6-31G** OPTCYC=99 SCFCYC=99 # DENSITY=MP2 OPT=CALCHFFC MAXDISK=367MW big molecule with 310 basis functions 0 1 7 1.235588554 0.601793420 0.000000000 ----- more atoms ------- 3) test %chk=myfile.chk %mem=14000000 %rwf=/usr/users/scr/,2GB,/usr/users/tmp/,1GB # GEOM=COORD MP2=(STINGY,DIRECT) SCF=DIRECT 6-31G** OPTCYC=99 SCFCYC=99 # DENSITY=MP2 OPT=CALCHFFC MAXDISK=3GB -- big system with 310 basis functions ----- 0 1 7 1.235588554 0.601793420 0.000000000 ---- more atoms ---- Dr. Jose Luis Garcia de Paz (34) (1) 3974957. FAX (34) (1) 3974512. (34) (1) 3974263. Departamento de Quimica Fisica Aplicada. FACULTAD DE CIENCIAS, C-XIV-602. Universidad Autonoma de MAdrid. 28049-Madrid (Spain). From smori@utsc.s.u-tokyo.ac.jp Fri Dec 22 06:05:16 1995 Received: from utsc.s.u-tokyo.ac.jp for smori@utsc.s.u-tokyo.ac.jp by www.ccl.net (8.6.10/950822.1) id FAA14788; Fri, 22 Dec 1995 05:58:34 -0500 Received: by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA18852; Fri, 22 Dec 95 19:57:52 JST Date: Fri, 22 Dec 95 19:57:52 JST From: Seiji Mori Message-Id: <9512221057.AA18852@utsc.s.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: electron density differences Dear netters, I would like to search the programs of the calculating the electron density difference(density of whole system - sum of densities of two fragments) from the Gaussian series outputs or checkpoint file to write the Gaussian style output or checkpoint files, if one cannot calculate directly with the Gaussian program. I hope that it is the cost free. Would you tell me an information of the programs? Sincerely, Seiji Mori ############################################################## --Merry X'mas! -- Merry X'mas! --Merry X'mas! -- --------------------------------- ^ | Seiji Mori ^ ^ | Graduate student in Nakamura Laboratory ^ ^ ^ | (Lab. of Physical Organic Chemistry) ^ \ ^\ ^ | Department of Chemistry ^ | ^ ^ & ^ | The University of Tokyo ^ (^-^) ^ ^ \ ^ | Hongo 7-3-1, Bunkyou-ku, Tokyo 113, | l | | JAPAN. | email:smori@utsc.s.u-tokyo.ac.jp | ############################################################## From cwm@proteus.co.uk Fri Dec 22 07:35:18 1995 Received: from eros.britain.eu.net for cwm@proteus.co.uk by www.ccl.net (8.6.10/950822.1) id HAA15467; Fri, 22 Dec 1995 07:29:54 -0500 Received: from proteus.co.uk by eros.britain.eu.net with UUCP id ; Fri, 22 Dec 1995 12:13:54 +0000 Received: from ivory.proteus.co.uk by iliad.proteus.co.uk; Fri, 22 Dec 1995 11:33:48 GMT From: Chris Murray Message-Id: <9512221134.ZM19870@Ivory.proteus.co.uk> Date: Fri, 22 Dec 1995 11:34:30 +0000 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary synthetic acessibility Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Sorry guys, I missed some of the responses in the previous message. The rest are here On Nov 30, 1:18pm, Peter Shenkin wrote: > Subject: Re: CCL:Synthetic Accessibility > > I think that synthetic feasibility is to some extent addressed by > database-based synthesis programs like SYNLIB. The larger the > fragment that SYNLIB succeeds in finding a synthesis for, the > greater the likelihood, I should think, that the synthesis is > feasible, since all its synthetic routes come from the literature. > > Of course, beyond some fragment size you won't get any hits, but > by scaling down to the largest fragment sizes that do give hits, > the number of possibilities that a skilled organic chemist has to > examine is decreased. In the end, a skilled organic chemist does > have to assess feasibility, but a program like SYNLIB might narrow > down the list of syntheses he needs to examine better than a > program like LHASA. > > Just a thought.... > > -P. > ******** When somebody says, "It's a matter of principle,"... ******** > *Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ.,* > *NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039* > ************ ...it's a sure sign he wants the whole pie. ************* >-- End of excerpt from Peter Shenkin On Nov 30, 2:54pm, MARTIN@cmdb.pprd.abbott.com wrote: > Subject: Re: CCL:Synthetic Accessibility > We evaluated Chiron and Peter Johnson's program (forgot its name) vs a panel > of expert organic chemists. Also looked at similarity searches in Spresi93. > Bottom line; Spresi searches are sometimes helpful, but the similarity numbers > are not especially relevant. Chiron and the other program are OK, but limited > in reaction types. We concluded that we should just wait a few years and > maybe the situation will improve. In the meantime, do combinatorial libraries > , which the chemists say will work!! > > Yvonne Martin >-- End of excerpt from MARTIN@cmdb.pprd.abbott.com On Dec 1, 12:10pm, Dr. Dave Winkler wrote: > Subject: Re: CCL:Synthetic Accessibility > >Hi all, > > > >When designing new molecules in drug discovery projects, an important > >consideration is the synthetic feasibility of the molecules. This is a somewhat > >different question than programs like LHASA address since they seem to > >concentrate on suggesting synthesis routes. Does anybody have information or > >experience of synthetic feasibility programs? References to papers describing > >the programs appear to be few and far between. > > > >I will summarise to the net if there is any interest. > > > Tripos have an empirical 'synthetic difficulty' measure built into their > molecular spreadsheet in Sybyl. I think it is based on the number of > chiral centres,etc. I heard they were working on a chemical reaction > database in Unity too. > > > Cheers, > > Dave > > Dr. David A. Winkler Voice: 61-3-542-2244 > Principal Research Scientist Fax: 61-3-543-8160 > CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au > Private Bag 10,Rosebank MDC, Clayton, Australia http://www.chem.csiro.au > > >-- End of excerpt from Dr. Dave Winkler -- Chris Murray | Proteus Molecular Design Ltd., | Tel: 01625-500555 Lyme Green Business Park, | Fax: 01625-500666 Macclesfield, Cheshire, | Email: C.W.Murray@proteus.co.uk SK11 0JL, UK | From cwm@proteus.co.uk Fri Dec 22 07:40:38 1995 Received: from eros.britain.eu.net for cwm@proteus.co.uk by www.ccl.net (8.6.10/950822.1) id HAA15463; Fri, 22 Dec 1995 07:29:34 -0500 Received: from proteus.co.uk by eros.britain.eu.net with UUCP id ; Fri, 22 Dec 1995 12:13:43 +0000 Received: from ivory.proteus.co.uk by iliad.proteus.co.uk; Fri, 22 Dec 1995 11:28:26 GMT From: Chris Murray Message-Id: <9512221129.ZM19864@Ivory.proteus.co.uk> Date: Fri, 22 Dec 1995 11:29:05 +0000 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary: Synthetic Accesibility Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Here are the summaries of the replies I received about synthetic accessibility. Apologies for taking so long to get round to them. The original posting was On Nov 30, 3:03pm, Chris Murray wrote: > Subject: CCL:Synthetic Accessibility > > Hi all, > > When designing new molecules in drug discovery projects, an important > consideration is the synthetic feasibility of the molecules. This is a somewhat > different question than programs like LHASA address since they seem to > concentrate on suggesting synthesis routes. Does anybody have information or > experience of synthetic feasibility programs? References to papers describing > the programs appear to be few and far between. > > I will summarise to the net if there is any interest. > > chris > > -- > > Chris Murray | > Proteus Molecular Design Ltd., | Tel: 01625-500555 > Lyme Green Business Park, | Fax: 01625-500666 > Macclesfield, Cheshire, | Email: C.W.Murray@proteus.co.uk > SK11 0JL, UK | > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: cwm@proteus.co.uk > -- Original Sender From: Address: cwm@proteus.co.uk > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >-- End of excerpt from Chris Murray On Nov 30, 4:41pm, heelisp@delta.newi.ac.uk wrote: > Subject: Re: CCL:Synthetic Accessibility > Dear Dr Murray, > I would be interested in receiving any response from your query on > synthetic feasibility programs. I have quite a few modelling projects on the > go (both post-grad and grad), but this is a new one to me. I suppose that > you have tried REACCS, but this probably gives the same as LHASA. > Would not a computed heat of formation, or free energy of formation be a guide > to the general likelhood of a compound's formation in a reaction? > Paul Heelis > Fac.Science > North East Wales Institute > Wrexham > UK. > > ps. we have a project on computer aided design of drugs for phototherapy, > I would be interested in hearing what your company sells/offers. >-- End of excerpt from heelisp@delta.newi.ac.uk On Nov 30, 6:24pm, Leif Norskov wrote: > Subject: Re: CCL:Synthetic Accessibility > > The Peter Johnson group in Leeds have a programme they call CESAR > (spelling ?) - it looked quite nice a couple of years ago. > URL http://www.chem.leeds.ac.uk/People/Johnson.html > > -- > Leif Norskov > Novo Nordisk A/S > Copenhagen > Denmark > lnl@novo.dk >-- End of excerpt from Leif Norskov On Nov 30, 12:15pm, Steve Bowlus wrote: > Subject: Synthetic accessibilty > I would be interested in any responses you receive. > > This is among the most common and recurrent problems in drug design. It is > one of the biggest and best reasons for moving molecular modeling and > computational chemistry to the desktop. It's also the reason that people > like me (trained and several years on the bench as a synthesis chemist) > have jobs like mine (modeling wonk for all sorts of things and support for > the synthesis chemists). > > Personally, I doubt that there is a computer program that will give you > "feasibility". "Possibility" perhaps; "feasibility" is a judgement > call on the part of the synthesis chemist working with the modeler. > "Feasibility" has as much to do with cost, time, and expectation of > improvement in properties/activity as it does to with one's ability to make > the material (total synthesis of vitamin B-12 is "feasible," but why would > you do it?). > > Depending on the stage of the project, the chemist may go so far as a > complete retrosynthetic analysis of the proposed material, if it is very > dissimilar to lead compounds (I think this is what LHASA does. . .but I > have no experience with the program). Beyond this, it is much more common > for the chemist to concentrate on unit transformations, and problems of > functional groups compatibility wrt a series of unit transformations. ORAC > and REACCS are probably the front runners for addressing this type of > question. > > _BUT_ the information in the last paragraph is best developed and > interpreted by the synthesis chemist. Where the modeler can help is to > suggest alternative targets if (when!) the best-bet analog turns out to be > _not_ "feasible," and what these alternatives "cost" in terms of lower > activity or whatever. > > sb > > =========================================================================== > Stephen B. Bowlus, Ph.D. Computer-Aided Molecular Design > Research Division > e-mail: bowlus@sandoz.com Sandoz Agro, Inc. > Phone: + 1 415 354 3904 975 California Ave. > Fax: + 1 415 857 1125 Palo Alto, CA 94304 > =========================================================================== >-- End of excerpt from Steve Bowlus On Nov 30, 11:10am, Abby Parrill wrote: > Subject: Re: CCL:Synthetic Accessibility > Chris, > > This is a problem near and dear to me as it is the subject of one of my > research proposals I am circulating with my faculty position > applications. The closest I have been able to find is a set of > heuristics used in some de novo design programs. Following are a few > references to programs which refer to synthetic accessibility in passing. > > Gehlhaar, D. K.; Moerder, K. E.; Zichi, D.; Sherman, C. J.; Ogden, R. > C.; Freer, S. T., "De Novo Design of Enzyme Inhibitors by Monte Carlo > Ligand Generation", J. Med. Chem. 1995, 38, 466-472. > > Pearlman, D. A.; Murcko, M. A., "CONCEPTS: New Dynamic Algorithm for > De Novo Drug Suggestion", J. Comp. Chem. 1993, 14, 1184-1193. > > Rotstein, S. H.; Murcko, M. A., "GenStar: A Method for De Novo Drug > Design", J. Comp. Aided. Molecular Design 1993, 7, 23-43. > > I would appreciate a summary of any other responses you get. > > __________________________________________________________ > > Abby Parrill > Chemistry Department > Artificial Intelligence in Chemistry Laboratory > The University of Arizona > abby@mercury.aichem.arizona.edu > > __________________________________________________________ >-- End of excerpt from Abby Parrill -- Chris Murray | Proteus Molecular Design Ltd., | Tel: 01625-500555 Lyme Green Business Park, | Fax: 01625-500666 Macclesfield, Cheshire, | Email: C.W.Murray@proteus.co.uk SK11 0JL, UK | From owner-chemistry@ccl.net Fri Dec 22 12:20:22 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA18898; Fri, 22 Dec 1995 12:18:06 -0500 Received: from uscmail.usc.es for qfsaulo@usc.es by bedrock.ccl.net (8.7.1/950822.1) id MAA14164; Fri, 22 Dec 1995 12:17:40 -0500 (EST) Received: by uscmail.usc.es (5.67b/1.34) id AA08477; Fri, 22 Dec 1995 18:17:48 +0100 Date: Fri, 22 Dec 1995 18:17:48 +0100 From: qfsaulo@usc.es (Saulo Vazquez Rodriguez) Message-Id: <199512221717.AA08477@uscmail.usc.es> To: chemistry@ccl.net Subject: SUMMARY:DFT Some days ago I had posted the following question: I would like to know the reliability of the DFT methods in energy/geometry calculations of hydrogen bonded systems. Any information about it is appreciated. Here are the replies. Thanks to all the people who helped me. Saulo Vazquez (qfsaulo@usc.es) Reply 1: Dear Saulo, we have carried some work on H-bonded complexes and PT reactions: Chem. Phys. Lett. 231 (1994) 295 J. Chem. Phys. 102 (1995) 364 J. Phys. Chem. 99 (1995) 15062 Int. J. Quantum Chem. 56 (1995) xxx We have focues our attention on the B3LYP method, but in these papers there are also some results regarding more conventional functionals (BLYP and BP) and some usefull references. Ciao Carlo ------------------------------------------------------------------------------- Dr. Carlo Adamo | tel. +39-81-5476504 Dipartimento di Chimica | fax +39-81-5527771 via Mezzocannone 4 | e-mail ADAMO@CHEMNA.DICHI.UNINA.IT I-80134 Napoli | Italy | ________________________________________________________________________________ Reply 2: Saulo, See the recent article "Density Functional Theory and Molecular Clusters" in J. Comp. Chem., 16, 13115-1325 (1995). Please e-mail me a summary of your responses. Regards, Tom Furlani -- Thomas R. Furlani Department of Chemistry SUNY at Buffalo Box 603000 Buffalo, NY 14260-3000 furlani@blizzard.chem.buffalo.edu Office: (716) 645-6800 ext 2120; Fax: (716) 645-6963 Girona 15/12/95 Reply 3: Estimado Saulo: Digamos que en general los metodes DFT para el calculo de interacciones debiles (puentes de hidrogeno, complejos de van der Waals o complejos de transferencia de carga) no son especialmente recomendables. En cualquier caso, los mejores resultados se obtienen con el uso de funcionales hibridos. Te paso algunas de las referencias mas interesantes sobre el tema. Puentes de hidrogeno: (a) Q. Zhang et al. JPC 99 (1995) 592 (b) F. Sim et al. JACS 114 (1992) 4391 (c) K. Kim and K.D. Jordan, JPC 98 (1994) 10089 (d) J.E. del Bene et al. JPC 99 (1995) 10705 (e) K. Laarsonen et al. CPL 207 (1993) 208 (f) E. Mijoule et al. CPL 208 (1993) 364 Complejos de transferencia de carga: E. Ruiz et al. JACS 117 (1995) 1141). Complejos de van der Waals: J.M. Perez-Jorda, A.D. Becke, CPL 233 (1995) 134. Un abrazo, Miquel -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*- Dr. Miquel Sola _/ _/ _/ _/_/_/_/ Institut de Quimica Computacional _/ _/ _/ _/ Universitat de Girona _/ _/ _/ _/ _/ _/ _/_/ Albereda 3-5 _/ _/ _/ _/ _/ _/ 17071 Girona, CATALONIA (Spain) _/_/_/ _/ _/ _/ _/_/_/_/ Voice +34.72.41.83.62 FAX +34.72.41.83.61 _/ _/_/_/ _/_/_/ World Wide Web: http://stark.udg.es/cat/mike.html _/ _/ _/ _/ e-mail: miquel@nepal.udg.es _/ _/ _/ _/ miquel@stark.udg.es _/ _/_/_/ _/_/_/ _/ -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*- Reply 4: Hi, I too am interested in the subject of DFT methods on H-bonded systems. Would you mind sending me a summary of responces? What I have found so far (I am a real novice at both ab initio/DFT calculations) is that the DFT calulations give very similar results to MP2 calculations. Esp. when looking at differences in energy. I have done calculations mostly on Water/Hydroxide systems using 6-31+G(d,p) basis set and MP2, HF and B3LYP methods. As with the ab initio methods the quality of results with DFT methods depend greatly on basis set. You may find the following paper helpful: Del Bene, J.E., Person, W.B., Szczepaniak, K. (1995) "Properties of Hydrogen-Bonded Complex Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,) Results and Experimental Data." J. Phys. Chem 99, 10705-10707. Hope this is helpful. Hillary -- ----------------------------------------------------------------------- Hillary S. Gilson Phone: (301) 738-6106 Center for Advanced Research in Biotechnology FAX: (301) 738-6255 National Institute of Standards and Technology 9600 Gudelsky Drive http://indigo15.carb.nist.gov/carb/carb.html Rockville, MD 20850 e-mail: hillary@indigo15.carb.nist.gov ------------------------------------------------------------------------ Reply 5: Dear Saulo; As to the reliablity of the hydrogen-bonded systems with DFT, please see Novoa and Sosa, J. Phys. Chem, 1995, 15837.and Bene and Szczepaniak, ibid, 1995, 99, 10705. in this system, 6-31+G(d,p) or triple-zeta basis sets will be needed. Sincerely, Seiji Mori Department of Chemistry The University of Tokyo Reply 6: Tengo algunos ejemplos (mas de tres) en los cuales las interacciones debiles son muy mal descritas por metodos DFT, aun con todas las correciones y sofisticaciones que te puedas imaginar. Las distancias son mucho mas largas que las calculadas con metodos de orbitales con correlacion decentemente incluida y los pozos son mucho mas debiles. Te recomiendo usar cualquier otra cosa excepto DFT para enlaces de H e interacciones van der Waals (dipolo-dipolo, ion-dipolo, ion-cuadrupolo) etc. Hay gente en la Univ. Autonoma Metropolitana-Iztapalapa que esta tratando de mejorar estas descripciones para interacciones debiles y si quieres te puedo conseguir sus e-mails al regresar de vacaciones en enero. Feliz Navidad! Alejandro Ramirez Solis Reply 7: Hi, For hydrogen-bonded systems, we have published this year a paper in which we study it several with density functional theory. Here is the reference: - Y. Jeanvoine, F. Bohr and M.F. Ruiz-Lopez Can. J. Chem. 73 (1995) 710. I know also : - F. Sim, A. St-Amant, I. Papai and D.R. Salahub J. Am. Chem. Soc. 114 (1992) 4391. - K. Laasonen, M. Parinello, R. Car, C. Lee and D. Vanderbilt Chem. Phys. Lett. 207 (1993) 208. - T. Zhu and W. Yang Int. J. Quantum Chem. 49 (1994) 613. I hope this helps you. Best regards, Frederic Bohr ************************************************** * Dr F. Bohr * * Laboratoire de Chimie Physique * * Universite de Reims, Faculte des Sciences * * Moulin de la Housse * * B.P. 1039 <---- NOUVEAU,NEW * * 51687 Reims Cedex 2 <---- NOUVEAU,NEW * * FRANCE * * Tel: (33) 26-05-32-33 * * Fax: (33) 26-05-31-47 * * E-mail: jean.brion@univ-reims.fr * ************************************************** Reply 8 Contact Janet DelBene at Youngstown State University. She has looked at this problem and found serious deficiencies with the DFT method as I understand it. >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: owner-chemistry@ccl.net >-- Original Sender From: Address: qfsaulo@usc.es >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html James E. Gano, Director Instrumentation Center in Arts and Sciences University of Toledo Toledo, Ohio 43606 Instrumentation Center : http://www.icenter.utoledo.edu Department of Chemistry: http://www.chem.utoledo.edu 419-530-7847 (419-530-2104) 419-530-4033 (FAX)