From chemistry-request@server.ccl.net Tue Aug 17 01:46:57 1999 Received: from ims1.ims.ac.jp (ims1.ims.ac.jp [133.48.182.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA04266 for ; Tue, 17 Aug 1999 01:46:51 -0400 Received: from ims.ac.jp (jeta.ims.ac.jp [133.48.169.149]) by ims1.ims.ac.jp (8.9.1/3.7W/Institute for Molecular Science) with ESMTP id OAA16239 for ; Tue, 17 Aug 1999 14:41:15 +0900 (JST) Message-ID: <37B8F6E1.23BFD2D@ims.ac.jp> Date: Tue, 17 Aug 1999 14:45:07 +0900 From: "Prof. Sang Yeon Lee" X-Mailer: Mozilla 4.51 [ko] (Win95; I) X-Accept-Language: en,ja MIME-Version: 1.0 To: chemistry@ccl.net Subject: Rydberg basis set for Br atom Content-Type: text/plain; charset=EUC-KR Content-Transfer-Encoding: 7bit Dear Netters, I would like to caculate Rydberg states of Br atom containing molecules. Could somebody point me to a reference and/or data base where Rydberg type basis sets for Br atom can be found? Thank you Sincerely yours, Sang Yeon Lee. sylee@ims.ac.jp From chemistry-request@server.ccl.net Tue Aug 17 05:32:15 1999 Received: from dirac.pc.uni-koeln.de (krawczyk@dirac.pc.Uni-Koeln.DE [134.95.49.188]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA05146 for ; Tue, 17 Aug 1999 05:31:50 -0400 Received: from localhost (krawczyk@localhost) by dirac.pc.uni-koeln.de (8.8.8/8.8.8) with ESMTP id LAA11954; Tue, 17 Aug 1999 11:27:21 +0200 Date: Tue, 17 Aug 1999 11:27:21 +0200 (MEST) From: Robert Krawczyk Reply-To: robert.p.k@gmx.de To: Ruth Tanner cc: chemistry@ccl.net Subject: Re: CCL:Frequency Scaling Factors In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 13 Aug 1999, Ruth Tanner wrote: > > Earlier someone was asking about scaling factors for B3LYP cc-pVTZ > frequency calculations. Could anyone give me a good reference for scaling > factors for B3LYP cc-pVDZ, MP2 cc-pVDZ and cc-pVTZ? The scaling factors for cc-pVTZ, B3LYP is 0.963 cc-pVTZ, MP2 is 0.97. I am not absolutely sure, so please check! The reference is: G. Rauhut, P. Pulay, J. Phys. Chem. 99, 3063(1995). Hope that helps... Robert > > thank you, > Ruth > > ----------------------------------------------------------------------------- > Ruth Tanner rtanner@uoguelph.ca > M.Sc. Candidate in Physical Chemistry University of Guelph > ----------------------------------------------------------------------------- > "Women and cats will do as they please, and men and dogs should relax > and get used to the idea." --Robert A. Heinlein > ============================================================================= > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > ----------------------------------------------- Robert P. Krawczyk Universitaet zu Koeln Institut fuer Physikalische Chemie Lehrstuhl II Luxemburger Str. 116 50939 Koeln Tel.: (02 21) 470 - 48 16 Fax.: (02 21) 470 - 51 44 e-mail: robert.krawczyk@gmx.de ----------------------------------------------- From chemistry-request@server.ccl.net Tue Aug 17 05:26:33 1999 Received: from fen.bilkent.edu.tr (leo.fen.bilkent.edu.tr [139.179.97.92]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA05103 for ; Tue, 17 Aug 1999 05:26:30 -0400 Received: from pinar.fen.bilkent.edu.tr by fen.bilkent.edu.tr (5.65c/1.4IDA) id AA19174; Tue, 17 Aug 1999 10:52:16 +0400 Received: by pinar.fen.bilkent.edu.tr (SMI-8.6/SMI-SVR4) id KAA02960; Tue, 17 Aug 1999 10:50:37 +0300 Date: Tue, 17 Aug 1999 07:50:37 +0000 (GMT) From: Ulrike Salzner To: ccl Subject: good servers? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All, we are planning to buy a server for our science faculty (four departments) which will deal with internet access, e-mail and stuff like that. Our budget is about 20K. We would be interested in some advice which machine gives the best performance for the money. Right now, we are thinking of a sun enterprise. Is there anything out there which is much better, cheaper or has specific advantages? Thaks in advance, Ulrike Salzner =================================================================== Dr. Ulrike Salzner Department of Chemistry Tel.: (312) 290-2122 Bilkent University Fax.: (312) 266-5097 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr Turkey ==================================================================== From chemistry-request@server.ccl.net Tue Aug 17 10:35:51 1999 Received: from prg.traveller.cz (prg.traveller.cz [193.85.2.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA07105 for ; Tue, 17 Aug 1999 10:35:50 -0400 Received: from ntt (gate.spechem.cz [193.85.250.177]) by prg.traveller.cz (8.9.1.EUnet/8.9.ors) with SMTP id QAA10306 for ; Tue, 17 Aug 1999 16:32:09 +0200 (MET DST) Message-ID: <026901bee8bd$817983c0$b1fa55c1@spechem.cz> Reply-To: "Jiri Krechl" From: "Jiri Krechl" To: Subject: Software / chemical structures drawing Date: Tue, 17 Aug 1999 16:33:35 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 I am looking for 3Com PalmPilot software that might enable drawing and manipulating 2D chemical structures. The major sources of Palm software do not have any but perhaps it is rather specialized for the wide Palm users community. Please direct any information to: jiri.krechl@spechem.cz Thanks Jiri From chemistry-request@server.ccl.net Tue Aug 17 15:01:56 1999 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA08325 for ; Tue, 17 Aug 1999 15:01:56 -0400 Received: from biochem.ucl.ac.uk (actually host bsmori1.biochem.ucl.ac.uk) by mail-b.bcc.ac.uk with SMTP (XT-PP) with ESMTP; Tue, 17 Aug 1999 19:56:39 +0100 Received: from bsmir18.biochem.ucl.ac.uk (bsmir18 [128.40.46.21]) by biochem.ucl.ac.uk (8.9.2/8.9.1) with ESMTP id TAA04708 for ; Tue, 17 Aug 1999 19:58:16 +0100 (BST) Received: from localhost (nobeli@localhost) by bsmir18.biochem.ucl.ac.uk (8.9.3/8.9.3) with SMTP id TAA25258 for ; Tue, 17 Aug 1999 19:58:15 +0100 (BST) X-Authentication-Warning: bsmir18.biochem.ucl.ac.uk: nobeli owned process doing -bs Date: Tue, 17 Aug 1999 19:58:15 +0100 (BST) From: Irene Nobeli X-Sender: nobeli@bsmir18 To: chemistry@ccl.net Subject: Question on LUDI Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have a series of protein - ligand complexes which I want to score using the LUDI scoring functions, as implemented in InsightII. I do not want LUDI to optimise the position of the ligands. All I want is to be able to use the scoring. I do not know how to break up my original coordinate file (which contains both protein and ligand) and convince LUDI that it should use the two separate files as its input for the SCORE command. If you please e-mail me directly at nobeli@biochem.ucl.ac.uk, I will post the answers to the list. Many thanks I. ------------------------------------------------ Irene (Irilenia) Nobeli Biomolecular Structure and Modelling Unit Department of Biochemistry and Molecular Biology University College London Darwin Building Gower Street London WC1E 6BT nobeli@biochem.ucl.ac.uk From chemistry-request@server.ccl.net Tue Aug 17 20:58:07 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA10322 for ; Tue, 17 Aug 1999 20:58:07 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id UAA12036 for chemistry@ccl.net; Tue, 17 Aug 1999 20:54:19 -0400 (EDT) Date: Tue, 17 Aug 1999 20:54:19 -0400 (EDT) From: "E. Lewars" Message-Id: <199908180054.UAA12036@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: RADICAL ANIONS, SUMMARY RADICAL ANIONS, SUMMARY 1999 August 17 These are the replies to my question about radical anions. I thank everyone who replied; the answers have been very helpful E. Lewars ---------------- The question: 1999 August 11 RADICAL ANIONS, ELECTRON AFFINITY Calculations on the radical cations of molecules are fairly common, often in connection with comparison with experimental ionization energies. In contrast, little seems to have been published on the experimental or computational study of simple (alkanes, cycloalkanes, etc) radical anions. QUESTION: do simple radical anions, in contrast to radical cations, dissociate spontaneously (e.g. CH3-CH3.- --> CH3. + CH3- )? Has this been well documented experimentally and/or computationally? Thanks E. Lewars ===================== The answers: #1 Mike Falcetta Hi, You raise an interesting question. I have had the chance to study radical anion s a bit, and here are my thoughts (for what they are worth) The anions for many simple moleculs (alkanes, small alkenes, benzene, N2, formaldehyde etc) are autoionizing, becuase the anion state is higher in energy than the neutral molecule (plus a free electron) as such the negative ions states of such molecules appear as resonances in the electron-molecule scattering cross sections. There are lots of neat papers on the subject (K. D. Jordan has done a bunch of stuff on this - just to give you one name if you want to track it down.) Here are a couple of ref's K. D. Jordan and P. D. Burrow Chem Rev Vol 87 page 557 (1987) Accts of chemical Research vol 11 page 341 Now as to the question specifically of the small alkanes, the anion sates of these molecules are pretty much indiscernable (at least any anion states below say 10 eV). For a related paper you can check out chem phys lett vol 300 page 588 (1999) which deals with the anion states of the silanes and Canadian Journal of Chemistry vol 66 page 2104 (1988). Now your question regarding dissociation, it is possible for electron capture (into a resonance states) to lead to dissociation (the process is called dissociative attachment) Again several people have done really good work but related to sigam bonded molecules you might check out j chem phys vol 103 page 1406 (1995) and other works by those authors well that's probably more than you wanted, but I hope that at least touches on some of the issues you were interested in. Feel free to e-mail me if I can be of any assistance on a more specific question. regards, Mike Falcetta =============== #2 Thomas Sommerfeld q98@aixterm4.urz.uni-heidelberg.de To: elewars@alchemy.chem.utoronto.ca Subject: Re: CCL:RADICAL ANIONS, STABILITY Dear Dr Lewars, "simple" radical anions (alkanes, cycloalkanes) are very short-lived and decay by autodetachment. Experiments and theoretical studies are therefore not easy, since one has to treat electronically meta-stable states or an electron scattering problem which is (so far) not in Gaussian. An artical that may answer some of you questions is: K. D. Jordan, P. D. Burrow, Chem. Rev. 1987, 87, 557-588 Best regards, Thomas Sommerfeld ==================== #3 Karl Irikura irikura@mailserver3.nist.gov Dear Dr. Lewars, Many molecules do not form negative ions (i.e., they do not bind an extra electron), whereas all molecules can have an electron removed. For your example, no negative ion of ethane has been observed in the gas phase, and even methyl radical binds an electron only weakly, EA = 0.08 eV. Even for bound anions, a collisionally-activated dissociation would have to compete with loss of the extra electron, and electron binding energies are usually much less than typical covalent bond strengths. Furthermore, gas-phase negative ions are often less chemically reactive than their positive counterparts, making them less interesting to study. [For transition metals, much of the interesting negative ion work was reviewed in 1987 by the late Bob Squires: Chem. Rev. 87, 623-646.] But the field is far from barren and is growing. Another small(er), more exotic area of gas-phase ion chemistry is multiply charged cations, especially small molecular dications, which may have surprising kinetic stability. I hope this is encouraging rather than discouraging! Best wishes, Karl I. --- Dr. Karl K. Irikura National Institute of Standards and Technology 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice: 301-975-2510 fax: 301-869-4020 e-mail: karl.irikura@nist.gov http://www.nist.gov/compchem/ ===========----------------------------------- #4 X. Assfeld Hello, CH3-CH3(-.) seems to be a "three electrons - two centers" bond, have a look at Philippe Hiberty's work. Hope this helps. PS: if you need more accurate references,just ask. ...Xav Ast. Pr. Xavier Assfeld Xavier.Assfeld@lctn.u-nancy.fr Laboratoire de Chimie theorique (T) 33 3 83 91 21 49 Universite Henri Poincare (F) 33 3 83 91 25 30 F-54506 Nancy BP 239 http://www.lctn.u-nancy.fr ======= From chemistry-request@server.ccl.net Tue Aug 17 12:44:30 1999 Received: from ntsvexch.albmolecular.com (mail.albmolecular.com [205.247.153.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA07833 for ; Tue, 17 Aug 1999 12:44:17 -0400 Received: by Ntsvexch with Internet Mail Service (5.0.1457.3) id ; Tue, 17 Aug 1999 12:43:47 -0400 Message-ID: <80F79FF3ECD6D1119D9000805FCC602A55AF12@Ntsvexch> From: "Andruski, Stephen W." To: "'CCL'" Date: Tue, 17 Aug 1999 12:43:45 -0400 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: text/plain Jiri Krechl wrote: >>I am looking for 3Com PalmPilot software that might enable drawing and >>manipulating 2D chemical structures. The major sources of Palm software >>do not have any but perhaps it is rather specialized for the wide Palm users >>community. >>Please direct any information to: >>jiri.krechl@spechem.cz >>Thanks >>Jiri I do not know of any chemical structure drawing software for the Palm Pilot or Windows CE Handheld computers, but I think this is a great idea. It's so good an idea that I suggested it months ago to the President of SoftShell, makers of the ChemWindow program, Craig Shelley. I can see all kinds of potential here. I would love to have this kind of program on my Philips Velo. Please let the CCL community know what you find. Steve Andruski > *********************************** > Dr. Stephen W. Andruski > Senior Research Chemist II > Albany Molecular Research, Inc. > 21 Corporate Circle > Albany, New York 12203 USA > Tel. (518) 464-0279, Ext. 2414 > Fax (518) 464-0289 > E-mail: stephena@albmolecular.com > http://www.albmolecular.com > ************************************ > > From chemistry-request@server.ccl.net Tue Aug 17 12:04:49 1999 Received: from relay1.smtp.psi.net (relay1.smtp.psi.net [38.8.14.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA07627 for ; Tue, 17 Aug 1999 12:04:48 -0400 Received: from [206.232.104.11] (helo=gcd.ara.com) by relay1.smtp.psi.net with smtp (Exim 1.90 #1) id 11Glfa-0006Jx-00; Tue, 17 Aug 1999 12:01:07 -0400 Received: from POP3 Client by gcd.ara.com (ccMail Link to SMTP R8.20.00.25) id AA934905242; Tue, 17 Aug 1999 10:54:30 -0600 Message-Id: <9908179349.AA934905242@gcd.ara.com> X-Mailer: ccMail Link to SMTP R8.20.00.25 Date: Tue, 17 Aug 1999 11:27:21 -0600 From: Robert Krawczyk To: Cc: , Subject: CCL:Frequency Scaling Factors MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="simple boundary" --simple boundary Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: "cc:Mail Note Part" On Fri, 13 Aug 1999, Ruth Tanner wrote: > > Earlier someone was asking about scaling factors for B3LYP cc-pVTZ > frequency calculations. Could anyone give me a good reference for scaling > factors for B3LYP cc-pVDZ, MP2 cc-pVDZ and cc-pVTZ? The scaling factors for cc-pVTZ, B3LYP is 0.963 cc-pVTZ, MP2 is 0.97. I am not absolutely sure, so please check! The reference is: G. Rauhut, P. Pulay, J. Phys. Chem. 99, 3063(1995). Hope that helps... Robert > > thank you, > Ruth > > ----------------------------------------------------------------------------- > Ruth Tanner rtanner@uoguelph.ca > M.Sc. Candidate in Physical Chemistry University of Guelph > ----------------------------------------------------------------------------- > "Women and cats will do as they please, and men and dogs should relax > and get used to the idea." --Robert A. Heinlein > ============================================================================= > > > > > > > ----------------------------------------------- Robert P. Krawczyk Universitaet zu Koeln Institut fuer Physikalische Chemie Lehrstuhl II Luxemburger Str. 116 50939 Koeln Tel.: (02 21) 470 - 48 16 Fax.: (02 21) 470 - 51 44 e-mail: robert.krawczyk@gmx.de ----------------------------------------------- -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net --simple boundary-- From chemistry-request@server.ccl.net Tue Aug 17 22:08:45 1999 Received: from dfw-ix1.ix.netcom.com (dfw-ix1.ix.netcom.com [206.214.98.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA10627 for ; Tue, 17 Aug 1999 22:08:44 -0400 Received: (from smap@localhost) by dfw-ix1.ix.netcom.com (8.8.4/8.8.4) id VAA23323 for ; Tue, 17 Aug 1999 21:02:52 -0500 (CDT) Date: Tue, 17 Aug 1999 21:02:52 -0500 (CDT) Message-Id: <199908180202.VAA23323@dfw-ix1.ix.netcom.com> Received: from val-ca1-20.ix.netcom.com(205.184.26.52) by dfw-ix1.ix.netcom.com via smap (V1.3) id rma022680; Tue Aug 17 21:00:05 1999 From: philm1@ix.netcom.com (Dr. Philip S. Magee) Subject: Scientific Retreat at BIOSAR To: chemistry@ccl.net Dear ccl friends/colleagues, The scientific retreat program at BIOSAR is now open for reservations in the year 2000. An exceptional week of discussion and hands on work/play in QSAR and Molecular Modelling is offered at modest cost to industry with a discount rate for academia. Range of discussion/study: statistics to ab initio in AgChem, MedChem, Toxicology and Physical-Organic Chemistry. For complete info, write or e-mail: Dr. Philip S. Magee BIOSAR Research Project 141 Sealion Place Vallejo, cA 94591 707-553-9199 philm1@ix.netcom.com Looking forward to seeing you, Phil Magee