From ep7@dent.okayama-u.ac.jp Wed Jan 8 00:14:50 1997 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.3/950822.1) id XAA26725; Tue, 7 Jan 1997 23:58:19 -0500 (EST) From: Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.7.5+2.6Wbeta6/3.3W9) with SMTP id NAA10448 for ; Wed, 8 Jan 1997 13:59:29 +0900 (JST) Message-Id: <199701080459.NAA10448@deews1.dent.okayama-u.ac.jp> Date: Wed, 8 Jan 1997 14:00:14 +0900 To: CHEMISTRY@www.ccl.net Subject: CCL: Electron correlation MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) I ask everybody about the books and reviews for electron correlation. Please replay to me. Thank you in advance. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-225-3724 e-mail: ep7@dent.okayama-u.ac.jp From ep7@dent.okayama-u.ac.jp Wed Jan 8 00:20:12 1997 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.3/950822.1) id XAA26715; Tue, 7 Jan 1997 23:47:07 -0500 (EST) Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.7.5+2.6Wbeta6/3.3W9) with SMTP id NAA10407 for ; Wed, 8 Jan 1997 13:48:21 +0900 (JST) Message-Id: <199701080448.NAA10407@deews1.dent.okayama-u.ac.jp> Date: Wed, 8 Jan 1997 13:49:06 +0900 To: CHEMISTRY@www.ccl.net From: ep7@dent.okayama-u.ac.jp (=?ISO-2022-JP?B?GyRCQDVCPBsoQg==?=) Subject: Re: CCL: CHELPG and MerzKollman MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) I have two answers for the following questions: I ask everybody about the selection of points for CHELPG and MerzKollman in Gaussian 94. How do the CHELPG and MerzKollman choose the point ? For example, Point which fall within the van der Waals radius of any of the atoms are discarded ? In CHELP, this is true. I thank everybody. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-225-3724 e-mail: ep7@dent.okayama-u.ac.jp Date: Fri, 22 Nov 1996 11:51:32 -0600 (CST) From: KGRAFTON@aardvark.ucs.ou.edu Subject: Re: CCL:G:CHELPG and MerzKollman To: ep7@dent.okayama-u.ac.jp Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT CHelpG selects points based on a 3-dimensional rectangular grid. MerzKollman selects points on concentric van der Waals shells of the molecule. Both neglect any points within the vdw radius, as you mentioned. In my experience, both methods give comparable results. Kurt Grafton University of Oklahoma USA From: gaussian.com!fox@lorentzian.com (Doug Fox) Subject: Re: CCL:G:CHELPG and MerzKollman To: uunet!dent.okayama-u.ac.jp!ep7%lorentzian.com@uunet.uu.net ($B@5B<(B) Date: Fri, 22 Nov 1996 13:08:53 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit The charge fitting routines in G94 are faithful implementations of the algorithms published by Chirlian/Francl (CHelp) , Brenneman and Wiberg(ChelpG) and Merz and Kollman(MK). Thus you can refer to the original reference for details on the sampling algorithms. The basic details are, 1) ChElP uses concentric spheres starting at the vanderWaals radii with interior points excluded. 2) ChElPG uses a regular rectangular grid with points within the vanderWaals radii excluded. There is also a distance criteria for the maximum distance from the atomic centers. 3) MK uses nested solvent exclusion surfaces again excluding the volume within innermost surface which coincides in large part with the vanderWaals radii. The suggested vanderWaals radii for each element vary between the authors and so the exclusion zone varies slightly between the methods. Douglas J. Fox Director of Technical Support help@gaussian.com From ccl@www.ccl.net Tue Jan 7 03:14:41 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id CAA19202; Tue, 7 Jan 1997 02:30:19 -0500 (EST) Received: from csb0.IPC.PKU.EDU.CN for lai@csb0.IPC.PKU.EDU.CN by bedrock.ccl.net (8.8.3/950822.1) id CAA11166; Tue, 7 Jan 1997 02:30:15 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@ccl.net id AA06208; Tue, 7 Jan 97 13:28:23 -0800 Date: Tue, 7 Jan 1997 13:28:22 -0800 (PST) From: Luhua Lai To: chemistry@ccl.net Subject: RASSE3.1 is now available on internet ! Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII RASSE is now available on internet for testing ! RASSE is a structrue-based method for de novo drug design developed at Molecular Design Laboratory, Institute of Physical Chemistry, Peking University (IPC). The detailed description of methodology can be found at J.Chem.Inf.Comput.Sci., 1996,36, 1187-1194. The program is freely distributed via anonymous ftp on the condition that an agreement is signed between IPC and end user. If you have any questions in using RASSE or comments, please contact with Prof. Luhua Lai (lai@ipc.pku.edu.cn) or Mr. Renxiao Wang (arthur@ipc.pku.edu.cn). Tel: 86-10-62751490; Fax: 86-10-62751725. RASSE3.1 can be get by anonymous ftp to: ftp.ipc.pku.edu.cn cd /pub/software/rasse three files can be found in the directory: README : This text. rasse.tar.Z : Compressed source codes of RASSE3.1 License : A License form for users Please sign the license agreement and fax it to Prof. Luhua Lai, Institute of Physical Chemistry, Peking University, Beijing 100871, CHINA. Fax: 86-10-62751725. Then you will get help files from the authors describing how to run RASSE. Hope you enjoy using RASSE. ----------------------------------------- Luhua Lai, Professor of Chemistry Institute of Physical Chemistry & Department of Chemistry Peking University Beijing 100871 CHINA Phone: 86-10-62751490 Fax: 86-10-62751725 E-mail: lai@ipc.pku.edu.cn ----------------------------------------- From ragno@tinos.caspur.it Tue Jan 7 04:14:41 1997 Received: from mail.caspur.it for ragno@tinos.caspur.it by www.ccl.net (8.8.3/950822.1) id DAA19447; Tue, 7 Jan 1997 03:22:47 -0500 (EST) Received: from tinos.caspur.it (tinos.caspur.it [193.204.5.11]) by mail.caspur.it (8.8.4/8.8.4) with ESMTP id JAA19288 for ; Tue, 7 Jan 1997 09:22:03 +0100 Received: from localhost (ragno@localhost) by tinos.caspur.it (8.8.2/8.8.2) with SMTP id JAA01373 for ; Tue, 7 Jan 1997 09:22:10 +0100 (MET) Date: Tue, 7 Jan 1997 09:22:10 +0100 (MET) From: Gianluca Sbardella Reply-To: Gianluca Sbardella To: chemistry@www.ccl.net Subject: NMR prediction: Summary of replies Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, some times ago I posted the following message to CCL: > Dear colleagues, > I'm looking for a good program (freeware) for the prediction of NMR > spectra of given structures.Can anybody help me? > Any reference (ftp sites or eveything else..) would be appreciated. > Thank you a lot in advance, > Gianluca Sbardella I got many messages asking me a summary of replies (and that's for them...) and some replies. Many thanks for their kindness and for the usefulness of their messages to Niels J. van der Laag, Valentin P. Ananikov, Val Kulkov and Nick Lynch. And here you are their replies: Hi, There is a NMR-simulation program called GAMMA available. GAMMA (http://gamma.magnet.fsu.edu) is a freeware program that can simulate different pulsshemes on different structures. When NMR-data is known about these structures, it's spectrum can be simulated. Both solid-state and liquid NMR spectra can be simulated There is an article about GAMMA available: Smith et al., Jorunal of Magnetic Resonance, 106a, 75-105, 1994 See http://gamma.magnet.fsu.edu/admin/refs/ for more literature. Good Luck and Best Wishes Niels +----------------------------------------------------------+ | Niels J. van der Laag | | Student Computational Chemistry | | Dept. of Physical Chemistry (Solid State NMR) | | University of Nijmegen | | Toernooiveld 1, NL-6525 ED Nijmegen, Netherlands | | phone: ++31-24-3653112 email: nila@solidmr.kun.nl | | nielsl@sci.kun.nl | +----------------------------------------------------------+ *************************************************************** Dear Dr. Gianluca, If you are looking for nmr software a good point to start is NMR Software List prepared by P.Lundberg (Peter.Lundberg@chem.umu.se) available at: http://www.chem.umu.se/divisions/fk/EduNMRSoft.html For practical purpose, it is good to begining with the programs calculating chemical shift with additivity relationships, usually they are simple and easy to use. I think there is no freeware in this class of programs because of for increasing accuracy a very large data base with experimental chemical shifts is needed. You can try ACD/CNMR for 13C and ACD/HNMR for 1H chemical shift prediction. ACD/CNMR v1.0, 1995 uses an internal data base with over than 120,000 experimental chemical shifts and calculates 13C NMR spectra for almost any drawn structure. Demos are available at: http://www.acdlabs.com The people interesting in additional information about ACD Inc. products may subscribe to ACDLabs_prog mailing list. To receive more info send an e-mail with HELP in the body of the letter to: ACDLabs_prog-Request@nmr1.ioc.ac.ru (some authors of ACD/NMR package are subscribed to this list). Happy new year! best wishes, Valentin. Valentin P. Ananikov (Post-Graduate Student) NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (095) 135 5328 Phone (095) 135 9094, (095) 938 3536 ************************************************** ACD, Inc. is offering free HNMR predictions at their Web site - http://www.acdlabs.com. To view predicted spectra, you must download and install the Spectrum Viewing Program (also free at the Web site). That program is for PC/Windows. If you are on Mac or UNIX, just wait a couple of weeks - there will be Java applets for viewing HNMR and CNMR spectra. Val Kulkov val@acdlabs.com *************************************************************** Hi You may want to try out gNMR, further info is available from our website Runs on Mac and Windows. Copes with all NMR nuclei. Let me know if you need any further info Best wishes Nick --- --- Dr Nick Lynch | e-mail: nick@cherwell.com Commissioning Editor | Phone: +44 (0)1865 784812 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com/cherwell --- That's all for now. If someone knows other ftp sites (or other good advices...), please write me: I'll summarize (again...) all replies. I wish you all a WONDERFUL Year, bye Gianluca Sbardella *************************************************************** * * * Dr. Gianluca Sbardella E-mail: ragno@kea.caspur.it * * Dip. Studi Farmaceutici ragno@serifos.caspur.it * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * * !!The electronic address is going to be changed into!! * * * * -->r.ragno@caspur.it<-- * * * *************************************************************** From tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de Wed Jan 8 03:14:55 1997 Received: from ns1.DKFZ-Heidelberg.de for tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de by www.ccl.net (8.8.3/950822.1) id CAA27600; Wed, 8 Jan 1997 02:31:04 -0500 (EST) Received: from mbp-sgi7.inet.dkfz-heidelberg.de (mbp-sgi7.inet.dkfz-heidelberg.de [193.174.48.96]) by ns1.DKFZ-Heidelberg.de (8.7.3/DKFZ-8.6.4) with ESMTP id IAA18726 for ; Wed, 8 Jan 1997 08:29:23 +0100 (MET) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id IAA17572 for chemistry@www.ccl.net; Wed, 8 Jan 1997 08:28:07 +0100 From: "Emadeddin Tajkhorshid" Message-Id: <9701080828.ZM17570@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Wed, 8 Jan 1997 08:28:06 +0100 Reply-To: E.Tajkhorshid@DKFZ-Heidelberg.de X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net (Computational Chemistry List) Subject: NBO input file Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers While using "Pop=NBO" in G94, I found a problem with a number of molecules.At the end of output file the following message is printed: ************************************************ Only strongly delocalized resonance structures can be found. The default procedure is to abort the NBO search. Include the RESONANCE keyword in the $NBO keylist to override this test. ************************************************ I tried many different ways to include this keyword. However I got only the same output every time. Could anyone send me an example input file showing how and where one can add "$NBO keylist" Thanx in advance -- Emad ********************************************************************* E. Tajkhorshid German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 P.O.Box 101949 Email: E.Tajkhorshid@DKFZ-Heidelberg.DE 69009 Heidelberg, FRG *********************************************************************** * A friend may well be reckoned a masterpiece of the nature (Emerson) * *********************************************************************** From roussea@uia.ua.ac.be Wed Jan 8 04:15:03 1997 Received: from inch.uia.ac.be for roussea@uia.ua.ac.be by www.ccl.net (8.8.3/950822.1) id DAA27904; Wed, 8 Jan 1997 03:38:53 -0500 (EST) Received: from struct4.uia.ac.be by inch.uia.ac.be; (8.7.1/1.1.8.2/22Feb95-0943AM) id JAA20995; Wed, 8 Jan 1997 09:30:16 +0100 (MET) Sender: roussea@uia.ua.ac.be Message-ID: <32D35D06.41C6@uia.ac.be> Date: Wed, 08 Jan 1997 09:38:30 +0100 From: Bart Rousseau Organization: University of Antwerp X-Mailer: Mozilla 3.0Gold (X11; I; OSF1 V4.0 alpha) MIME-Version: 1.0 To: Giovanni Scalmani CC: chemistry@www.ccl.net Subject: Re: CCL:Electrostatic_effects_in_molecular_crystals References: <199701071742.JAA13792@sg2.csrsrc.mi.cnr.it> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Giovanni Scalmani wrote: > > Dear friends, > > I am wondering about the following problem: > I would like to model - by means of ab-initio calculations - > the electrostatic effects on a single molecule due to the > crystalline environment within a molecular crystal, i.e. > ... Here are some references on solid state ab initio calculations: Ab-Initio Studies of Crystal Field Effects in Acetylene. P.Popelier, A.T.H. Lenstra, C. Van Alsenoy en H.J. Geise Acta Chemica Scandinavica, A42, 539-543 (1988). An ab-initio study of crystal field effects : Solid and gasphase geometry of acetamide. P. Popelier, A.T.H. Lenstra, C. Van Alsenoy and H.J. Geise Journal of the American Chemical Society, 111, 5658-5660 (1989). An Ab-Initio Study of Crystal Field Effects. Part 3 : Solid and Gas Phase Geometry of Formamide, Modeling the changes in a peptide group due to hydrogen bonds. P. Popelier, A.T.H. Lenstra, C. Van Alsenoy, H.J. Geise Structural Chemistry, 2, 3-9 (1991). Solids Modelled by crystal Fiels ab-initio methods. Part 4 : Thermal Vibrational Parameters and Lattice Expansion Coefficient of the Cubic Phase of Acetylene. K. Verhulst, A.T.H. Lenstra, C. Van Alsenoy, P. Popelier, H.J. Geise. Acta Crystallographica, submitted. Solids Modelled by crystal field ab-initio methods. Part 5 : The phase transitions in biphenyl from a molecular point of view. A.T.H. Lenstra, C. Van Alsenoy, K. Verhulst, H.J. Geise Acta Crystallographica, B50, 96-106 (1994). Solid State Moddeling Part VI : 2,3-diketopiperazine. On the Integration of crystallographic and spectroscopic evidence. A.T.H. Lenstra, B. Bracke, B. Van Dijk, S. Maes, C. Van Alsenoy, Herman O. Desseyn, Spiros P. Perlepes. Acta Crystallographica, submitted. Ab-initio Studies of Crystal Field Effects. Part VII : Structure of 2,3-Diketopiperazine Using a 13-Molecule Cluster, a Calculation involving 1092 Basis Functions. Anik Peeters, C. Van Alsenoy, A.T.H. Lenstra, H.J. Geise International Journal of Quantum Chemistry, 46, 73-80 (1993). Ab-initio studies of crystal field effects. Part 8 : Structure of formamide oxime using a 15-molecule cluster. Anik Peeters, C. Van Alsenoy, A.T.H. Lenstra, H.J. Geise Journal of Molecular Structure (THEOCHEM), 304, 101-107 (1994). Solids Modelled by Crystal Field Ab-Initio Methods. Part 9 : Stereoselective Order-disorder in Tri-ortho-thymotide- 3-Buten-2-ol (2/1) Clathrate. K. Verhulst, A.T.H. Lenstra, C. Van Alsenoy Acta Crystallographica, B51, 1016-1020 (1995). Solids Modelled by Crystal Field Ab-initio Methods. Part 10 : Structure of alpha-glycine, beta-glycine and gamma-glycine using a 15-molecule cluster. A. Peeters, C. Van Alsenoy, A.T.H. Lenstra, H.J. Geise Journal of Chemical Physics, 103, 6608-6616 (1995). Solids Modelled by crystal Fiels ab-initio methods. Part 11 : Integration of Chemical Substitution and Packing Schemes Exploiting Crystallographic and Spectroscopic Evidence Illustrated via Acetamide and Thioacetamide. Koen Verhulst, Stefan Maes, Christian Van Alsenoy, Albert T.H. Lenstra Journal of Molecular Structure (THEOCHEM), submitted. Hope this helps you. Bart. -- ----------------------------------------------- |Bart Rousseau, Ph.D. student | |University of Antwerp - Dep. of Chemistry | |Structural Chemistry - Quantum Chemistry | |Universiteitsplein 1 - 2610 Antwerpen | |Belgium - roussea@uia.ac.be | |kobalt@innet.be - Bart.Rousseau@kava.be| |Tel.: + 32 3 8202366 - Fax.: + 32 3 8202356 | ----------------------------------------------- From jose.dobado@helsinki.fi Wed Jan 8 05:14:54 1997 Received: from kantti.helsinki.fi for jose.dobado@helsinki.fi by www.ccl.net (8.8.3/950822.1) id EAA28171; Wed, 8 Jan 1997 04:46:59 -0500 (EST) Received: from kumpu.helsinki.fi (kumpu.helsinki.fi [128.214.8.117]) by kantti.helsinki.fi (8.8.3/8.8.2) with ESMTP id LAA19733 for ; Wed, 8 Jan 1997 11:46:59 +0200 (EET) Received: from KUMPU/SpoolDir by kumpu.helsinki.fi (Mercury 1.21); 8 Jan 97 11:50:02 EET Received: from SpoolDir by KUMPU (Mercury 1.21); 8 Jan 97 11:49:39 EET Received: from kumpu.pc.helsinki.fi by kumpu.helsinki.fi (Mercury 1.21); 8 Jan 97 11:49:30 EET Message-ID: <32D36AF1.19CA@helsinki.fi> Date: Wed, 08 Jan 1997 11:37:53 +0200 From: "Jose A. Dobado" Reply-To: jose.dobado@helsinki.fi Organization: Universidad de Helsinki X-Mailer: Mozilla 3.0Gold (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: CCL:G:NBO input file References: <9701080828.ZM17570@mbp-sgi7.inet.dkfz-heidelberg.de> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi Emadeddin, just put pop=nboread and after the gemetry $NBO RESONANCE $END I hope this can help you, Good luck, Jose Emadeddin Tajkhorshid wrote: > > Dear CCLers > > While using "Pop=NBO" in G94, I found a problem with a number of molecules.At > the end of output file the following message is printed: > > ************************************************ > Only strongly delocalized resonance structures can be found. > The default procedure is to abort the NBO search. Include > the RESONANCE keyword in the $NBO keylist to override this test. > ************************************************ > > I tried many different ways to include this keyword. However I got only the > same output every time. Could anyone send me an example input file showing how > and where one can add "$NBO keylist" > > Thanx in advance > > -- > Emad > ********************************************************************* > E. Tajkhorshid > German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 > Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 > P.O.Box 101949 Email: E.Tajkhorshid@DKFZ-Heidelberg.DE > 69009 Heidelberg, FRG > *********************************************************************** > * A friend may well be reckoned a masterpiece of the nature (Emerson) * > *********************************************************************** > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de > -- Original Sender From: Address: tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de > 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 -- _/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/ Jose A. Dobado, PhD. Tel: +358-9-191 40244 ---------------------------- \ Fax: +358-9-191 40198 HELSINGIN YLIOPISTO | E-mails : dobado@cica.es Kemian Laitos | jose.dobado@helsinki.fi Epäorgaanisen kemian lab. | dobado@csc.fi A.I. Virtasen aukio 1 | http://www.ugr.es/~jmolina/dobado.htm FIN-00014 Helsinki (FINLAND)| _/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/-_/ From serg@markov.chem.rochester.edu Wed Jan 8 15:15:04 1997 Received: from galileo.cc.rochester.edu for serg@markov.chem.rochester.edu by www.ccl.net (8.8.3/950822.1) id OAA01515; Wed, 8 Jan 1997 14:35:38 -0500 (EST) Received: from markov.chem.rochester.edu (markov.chem.rochester.edu [128.151.176.16]) by galileo.cc.rochester.edu (8.8.4/8.6.4) with SMTP id OAA00127; Wed, 8 Jan 1997 14:35:17 -0500 (EST) Received: by markov.chem.rochester.edu (920330.SGI/920502.SGI.AUTO) for @galileo.cc.rochester.edu:chemistry@www.ccl.net id AA14865; Wed, 8 Jan 97 14:35:16 -0500 Date: Wed, 8 Jan 1997 14:35:12 -0500 (EST) From: Sergei Tretiak To: E.Tajkhorshid@DKFZ-Heidelberg.de Cc: Computational Chemistry List Subject: Re: CCL:G:NBO input file In-Reply-To: <9701080828.ZM17570@mbp-sgi7.inet.dkfz-heidelberg.de> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Emad, You should include NBO keylist in the G94 input file. Example: ...... # GEOM=CHECKPOINT GUESS=CHECKPOINT HF DIRECT 6-31G* #p POP=NBORead 0 1 $NBO FNBO AONAO (here it will include to output some matrices) RESONANCE $END There are a lot of options (NBO keywords) to control output (they are listed in the NBO program manual). Sincerely, Sergei On Wed, 8 Jan 1997, Emadeddin Tajkhorshid wrote: > Dear CCLers > > While using "Pop=NBO" in G94, I found a problem with a number of molecules.At > the end of output file the following message is printed: > > ************************************************ > Only strongly delocalized resonance structures can be found. > The default procedure is to abort the NBO search. Include > the RESONANCE keyword in the $NBO keylist to override this test. > ************************************************ > > I tried many different ways to include this keyword. However I got only the > same output every time. Could anyone send me an example input file showing how > and where one can add "$NBO keylist" > > Thanx in advance > > -- > Emad > ********************************************************************* > E. Tajkhorshid > German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 > Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 > P.O.Box 101949 Email: E.Tajkhorshid@DKFZ-Heidelberg.DE > 69009 Heidelberg, FRG > *********************************************************************** > * A friend may well be reckoned a masterpiece of the nature (Emerson) * > *********************************************************************** > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de > -- Original Sender From: Address: tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de > 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 >