From mayer@cric.chemres.hu Fri May 19 12:08:02 1995 Received: from cric.chemres.hu for mayer@cric.chemres.hu by www.ccl.net (8.6.10/930601.1506) id MAA13973; Fri, 19 May 1995 12:03:36 -0400 From: Received: by cric.chemres.hu (AIX 3.2/UCB 5.64/4.03) id AA14480; Fri, 19 May 1995 18:02:08 +0200 Date: Fri, 19 May 1995 18:02:08 +0200 Message-Id: <9505191602.AA14480@cric.chemres.hu> To: chemistry@ccl.net, mayer@cric.chemres.hu Subject: BSSE and properties A few days ago Patrick Bultinck put forward a good question concerning the influence of BSSE on molecular properties. BSSE obviously does influence all the calculated propeties, and the use of counterpoise correction technique for charges or quadrupole moments etc. is even more questionable than that for energies. Recently I included a Mulliken population - bond orders - valences routine in our CHA-SCF program producing BSSE-FREE WAVE FUNCTIONS, but no systematic applications have been performed as yet. We are ready to cooperate with somebody interested in such studies and provide him/her with the program. I. Mayer e-mails: mayer@cric.chemres.hu IB13LVIB@HUEARN.sztaki.hu Central Research Inst. for Chemistry Hungarian Academy of Sciences H-1525 Budapest., P.O.B. 17 Hungary From jpj@CYP.medicine.rochester.edu Fri May 19 12:53:03 1995 Received: from CYP.medicine.rochester.edu for jpj@CYP.medicine.rochester.edu by www.ccl.net (8.6.10/930601.1506) id MAA15173; Fri, 19 May 1995 12:48:17 -0400 Received: by CYP.medicine.rochester.edu (931110.SGI/mg-1.34) id AA28948; Fri, 19 May 95 12:49:04 -0400 From: "Jeffrey P. Jones" Message-Id: <9505191249.ZM28946@CYP.medicine.rochester.edu> Date: Fri, 19 May 1995 12:49:04 -0400 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: NIH Budget Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 I just received this from the president of FASEB. I thought it might be of interest to anyone involved in biomedical research. The scope of these cuts is so great that I can't believe all of us wil not feel the impact if they are made. The following is an small section of the letter. To find more about the scope of the proposed cuts and how you can oppose them, please retrieve the file /pub/chemistry/legal/nih-cuts from CCL archives: --------------------------------------------------------------- We urgently need your help to keep the U.S. Senate from making deep, destructive cuts in the National Institutes of Health budget for the next seven years to the Year 2002. (...) Budget analysts say such a cut could plunge the NIH success rate for competing proposals to 1% from the current low level of 15-20%. That's right: 1%. a) by e-mail: send the message: select chemistry get legal/nih-cuts to MAILSERV@ccl.net b) by anonymous ftp from www.ccl.net (/pub/chemistry/legal/nih-cuts) c) by WWW: http://www.ccl.net/chemistry.html Comp.Chem.Archive -> Legislative -> nih-cuts d) gopher gopher.ccl.net 73 legal -> nih-cuts --------------------------------------------------------- -- $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Jeffrey P. Jones Ph.D Assistant Professor of Pharmacology University of Rochester 601 Elmwood Ave. Rochester, NY 14642-8411 (716)275-5371 jpj@lotus.medicine.rochester.edu $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ New opinions are always suspected, and usually opposed, without any other reason but because they are not already common. John Locke !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! From mfrancl@cc.brynmawr.edu Fri May 19 13:08:04 1995 Received: from cc.brynmawr.edu for mfrancl@cc.brynmawr.edu by www.ccl.net (8.6.10/930601.1506) id MAA15256; Fri, 19 May 1995 12:53:38 -0400 From: Received: by cc.brynmawr.edu (5.65/DEC-Ultrix/4.4) id AA18473; Fri, 19 May 1995 12:54:39 -0400 Date: Fri, 19 May 1995 12:54:39 -0400 Message-Id: <9505191654.AA18473@cc.brynmawr.edu> To: chemistry@ccl.net Subject: CHELP-SVD Code available for charge fitting CHELP-SVD is now available at the Bryn Mawr College gopher (gopher.brynmawr.edu). Look under Academic Departments/Chemistry/CHELP This code is a modification of CHELP (Chirlian, L.E.; Francl, M.M. QCPE 1987, 7, 39). CHELP-SVD will find potential derived charges for molecules using as input the molecular wavefunction. CHELP-SVD will do a preliminary fit, determine the rank of the least squares matrix for the fit, select an appropriate subset of atoms to which charges can be assigned based on that rank estimate and then refit the selected set of charges. A description of the methods incorporated into CHELP-SVD can be found in "Charges Fit to Electrostatic Potentials II: Can Atomic Charges be Unambiguously Fit to Electrostatic Potentials?" by C. Carey , L.E. Chirlian, D. M. Gange and M.M. Francl which has been accepted in the Journal of Computational Chemistry and "Charges Fit to Electrostatic Potentials", L.E. Chirlian and M.M. Francl, J. Comp. Chem. 8, 894 (1987). A one page summary of the most recent paper is available on the gopher. I would be happy to answer any questions about CHELP-SVD or the code. Michelle M. Francl Associate Professor of Chemistry Bryn Mawr College Bryn Mawr, PA 19010 Phone: 610-526-5108 FAX: 610-526-5086 Internet: mfrancl@cc.brynmawr.edu From qocruces@usc.es Fri May 19 15:38:05 1995 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.6.10/930601.1506) id PAA18804; Fri, 19 May 1995 15:28:52 -0400 Received: from qobrue.usc.es by uscmail.usc.es (5.67b/1.34) id AA25938; Fri, 19 May 1995 21:32:45 +0200 Date: Fri, 19 May 1995 21:32:45 +0200 Message-Id: <199505191932.AA25938@uscmail.usc.es> X-Sender: qocruces@uscmail.usc.es X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net, Hanneke Jansen From: qocruces@usc.es (Jacobo Cruces) Subject: Success!! NMR Analyzer is in your FTP site After all those small problems (don't worry, of course it wasn't your fault), the NMR Analyzer is in the ftp server you told me. I would like to make a comment about an error message I received sistematically when trying to list the directory: 425 Can't build data connection: Interrupted system service. Directory List Error (Code 0) The FTP program I use is WinFTP version Jan 11 1994. I'll make the same comment to the author, Santanu Lahiri. If you find some kind of problem with the program, don't doubt in tell me about that. You can find the two files in this server, via anonymous FTP. name: SFDZUMA.USC.ES ip number:193.144.75.69 I hope you enjoy the program. Good weekend!! Jacobo Cruces Colado Department of Organic Chemistry University of Santiago de Compostela Avda. de las Ciencias s/n 15706 SPAIN e-mail: qocruces@uscmail.usc.es jcruces@sfdzuma.usc.es From qocruces@usc.es Fri May 19 15:53:07 1995 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.6.10/930601.1506) id PAA19427; Fri, 19 May 1995 15:51:16 -0400 Received: from qobrue.usc.es by uscmail.usc.es (5.67b/1.34) id AA26388; Fri, 19 May 1995 21:55:13 +0200 Date: Fri, 19 May 1995 21:55:13 +0200 Message-Id: <199505191955.AA26388@uscmail.usc.es> X-Sender: qocruces@uscmail.usc.es X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net, Hanneke Jansen From: qocruces@usc.es (Jacobo Cruces) Subject: Success!! NMR Analyzer is in your FTP site After all those small problems (don't worry, of course it wasn't your fault), the NMR Analyzer is in the ftp server you told me. I would like to make a comment about an error message I received sistematically when trying to list the directory: 425 Can't build data connection: Interrupted system service. Directory List Error (Code 0) The FTP program I use is WinFTP version Jan 11 1994. I'll make the same comment to the author, Santanu Lahiri. If you find some kind of problem with the program, don't doubt in tell me about that. You can find the two files in this server, via anonymous FTP. name: SFDZUMA.USC.ES ip number:193.144.75.69 I hope you enjoy the program. Good weekend!! Jacobo Cruces Colado Department of Organic Chemistry University of Santiago de Compostela Avda. de las Ciencias s/n 15706 SPAIN e-mail: qocruces@uscmail.usc.es jcruces@sfdzuma.usc.es From matt@metis.tripos.com Thu May 18 13:44:02 1995 Received: from gatekeeper.tripos.com for matt@metis.tripos.com by www.ccl.net (8.6.10/930601.1506) id NAA24275; Thu, 18 May 1995 13:43:59 -0400 Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id MAA00758 for ; Thu, 18 May 1995 12:42:44 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma000756; Thu May 18 12:42:34 1995 Received: from metis.UUCP (metis.tripos.com [192.160.145.41]) by tripos.tripos.com (8.6.12/8.6.12) with SMTP id MAA14622 for ; Thu, 18 May 1995 12:38:11 -0500 Received: by metis.UUCP (4.0/4.7) id AA04973; Thu, 18 May 95 12:37:58 CDT From: matt@metis.tripos.com (Matt Clark) Message-Id: <9505181737.AA04973@metis.UUCP> To: chemistry@ccl.net Cc: matt@tripos.tripos.com Subject: Research on the Ebola virus Date: Thu, 18 May 95 12:37:58 EDT Do any of you know of research groups working on inhibitors for the Ebola virus? matt@metis.tripos.com (Matt Clark) From garciae@ucsub.colorado.edu Fri May 19 19:53:06 1995 Received: from ucsub.colorado.edu for garciae@ucsub.colorado.edu by www.ccl.net (8.6.10/930601.1506) id TAA24056; Fri, 19 May 1995 19:52:32 -0400 Received: (from garciae@localhost) by ucsub.colorado.edu (8.6.12/8.6.12/CNS-3.6) id RAA02018; Fri, 19 May 1995 17:52:27 -0600 Date: Fri, 19 May 1995 17:52:27 -0600 (MDT) From: Garcia Edgardo To: chemistry@ccl.net Subject: CCL: BSSE & DFT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There was some discusion on the net about DFT last week. I have a more practical question about DFT that I hope you can answer and/or point some literature. Is there any study on BSSE with DFT methods ? Does it show BSSE ? Is there any stablished method to evaluate BSSE ? Thanks for any comments on that. Edgardo Garcia Cristol Chem & Biochem Univ. of Colorado BOULDER CO USA