From rossi@watson.ibm.com Mon Nov 14 08:26:27 1994 Received: from watson.ibm.com for rossi@watson.ibm.com by www.ccl.net (8.6.9/930601.1506) id IAA27062; Mon, 14 Nov 1994 08:14:47 -0500 Received: from WATSON by watson.ibm.com (IBM VM SMTP V2R3) with BSMTP id 9997; Mon, 14 Nov 94 08:14:50 EST Received: from YKTVMV by watson.vnet.ibm.com with "VAGENT.V1.0" id 2553; Mon, 14 Nov 1994 08:14:50 EST Received: from nic-support.watson.ibm.com by yktvmv.watson.ibm.com (IBM VM SMTP V2R3) with TCP; Mon, 14 Nov 94 08:14:47 EST Received: from localhost by nic-support.watson.ibm.com (AIX 3.2/UCB 5.64/930311) id AA24303; Mon, 14 Nov 1994 08:14:40 -0500 Message-Id: <9411141314.AA24303@nic-support.watson.ibm.com> To: CHEMISTRY@ccl.net Subject: PDB Tutorial Date: Mon, 14 Nov 1994 08:14:39 -0500 From: "Angelo R. Rossi" Hello: I am looking for a tutorial which describes both an overview of PDB files as well as details on what each of the commands used for. Thanks for your help with this. Angelo R. Rossi From pfuentea@abello.seci.uchile.cl Mon Nov 14 09:33:04 1994 Received: from abello.seci.uchile.cl for pfuentea@abello.seci.uchile.cl by www.ccl.net (8.6.9/930601.1506) id IAA27989; Mon, 14 Nov 1994 08:51:40 -0500 From: Received: by abello.seci.uchile.cl (AIX 3.2/UCB 5.64/4.03) id AA30869; Mon, 14 Nov 1994 10:51:59 -0600 Date: Mon, 14 Nov 1994 10:42:55 -0600 (CST) Subject: XXII Interbational Conference, QUITEL-95 To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII XXII International Conference QUITEL-95 September 25-29, 1995 Pucon, CHILE First Announcement: The XXII version of QUITEL ( Congreso Internacional de Quimicos Teoricos de Expresion Latina) will be held in Pucon, Chile, September 25-29, 1995. The meeting aims to bring together scientist interested in the basic aspects of theory and applications in chemistry and physics. The scientific program will include plenary lectures,oral contributions and poster sessions. Detailed information and registration forms can be obtained sending e-mail to: P. Fuentealba: pfuenta@abello.seci.uchile.cl A. Aizman: aaizman@loa.disca.utfsm.cl From BETTENS@MPS.OHIO-STATE.EDU Mon Nov 14 09:37:32 1994 Received: from ohstpw.mps.ohio-state.edu for BETTENS@MPS.OHIO-STATE.EDU by www.ccl.net (8.6.9/930601.1506) id JAA28792; Mon, 14 Nov 1994 09:11:35 -0500 From: Received: from MPS.OHIO-STATE.EDU by MPS.OHIO-STATE.EDU (PMDF V4.2-14 #5888) id <01HJGQ0AW3I88Y531P@MPS.OHIO-STATE.EDU>; Mon, 14 Nov 1994 09:11:33 EST Date: Mon, 14 Nov 1994 09:11:33 -0500 (EST) Subject: Spin contamination, effect on energy and structure. To: chemistry@ccl.net Message-id: <01HJGQ0AW3IA8Y531P@MPS.OHIO-STATE.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=ISO-8859-1 Content-transfer-encoding: QUOTED-PRINTABLE Dear Netters, I have a number of questions regarding the effects of spin=20 contamination on total electronic energies and structures. My=20 understanding of spin contamination is that unrestricted Hartree-Fock= =20 (UHF) wave functions are not eigenfunctions of the total spin=20 operator, so the electronic wave function of interest can be=20 contaminated by functions corresponding to states of higher spin=20 multiplicity. This brings me to my questions: 1. Given that, (a) we have performed an ab initio study on an open= =20 shell molecule using a single-determinant wave function (i.e.,=20 variational), (b) we have found its theoretical equilibrium geometry= =20 for the ground electronic state, and (c) have projected out ALL=20 contaminating higher spin multiplicity states along the way to the= =20 minimum energy geometric configuration. Will the total calculated= =20 electronic energy be the lowest possible calculated energy for the= =20 given basis set and Hamiltonian? 2. What can be said about 1, above, regarding the total calculated= =20 electronic energy when a perturbation treatment to the configuration= =20 interaction is introduced, e.g., MP4(SDTQ)? 3. What can be said regarding the total calculated electronic energy= ,=20 if in the case of 2, above, condition (1c) is not fully met, i.e.,= =20 some spin contamination remains while going to the optimum geometry. 4. Given that different spin states correspond to different=20 equilibrium geometries, is an optimized structure, which had=20 significant spin contamination in its electronic wave function all th= e=20 way down to its =D2minimum=D3 energy geometrical configuration, some = kind=20 of mixture of structures involving the state of interest and the=20 different contaminating higher spin multiplicity states? 5. Regarding semiempirical calculations, in the paper of Novoa et= =20 al., Inorganica Chemica Acta, Vol. 198-200 (1992) 133, the heats of= =20 formation of some very large carbon clusters were calculated. In= =20 their paper the authors state: =D2For an odd-membered linear C_n wit= h=20 13 <=3D n < 20, the AM1 calculations predict the triplet state to be= =20 more stable than the singlet, due mainly to the spin contamination of= =20 the UHF calculations.=D3 The calculated stabilities of these larger= =20 linear carbon clusters are not expected based on what is known for th= e=20 smaller linear clusters where, for odd n (n > 1), the singlet states= =20 are more stable than the triplet states. My question is this, is it= =20 possible that the authors are not correct regarding their reason for= =20 the for greater stabilities of the triplet states? (It is not my= =20 intention to attack the above authors work. I merely wish to evaluat= e=20 the quoted heats of formation because I require some kind of estimate= =20 for the heats of formation for these species.) Regards, Ryan Bettens, OSU Physics Department, BETTENS@MPS.OHIO-STATE.edu From oesterei@hrz.ba-freiberg.de Mon Nov 14 10:26:29 1994 Received: from orion.hrz.ba-freiberg.de for oesterei@hrz.ba-freiberg.de by www.ccl.net (8.6.9/930601.1506) id JAA29387; Mon, 14 Nov 1994 09:32:06 -0500 Message-Id: <199411141432.JAA29387@www.ccl.net> Received: by orion.hrz.ba-freiberg.de (16.6/15.6) id AA13483; Mon, 14 Nov 94 15:28:07 +0100 From: Ralf Oestereich Subject: GAUSSIAN or GAMESS with SPARTAN ?! To: chemistry@ccl.net (Computer Chemistry List) Date: Mon, 14 Nov 94 15:28:06 MEZ Mailer: Elm [revision: 66.25] Dear netters!!! We have the following question concerning GAUSSIAN: Background: We are thinking about using GAUSSIAN with SPARTAN or GAMESS with SPARTAN. SPARTAN of course does not support input or output from GAMESS, but we are more familiar with GAMESS, so if there are not some really nice advantages using GAUSSIAN... Now, as far as we know you must use internal coordinates instead of cartesian in GAUSSIAN. I saw a manual once and it looked pretty complicated. I think we would prefer the possibility to use them sometimes. The question is: How does a GAUSSIAN input look like? Maybe someone could send us an example? And further: Does anyone have some experiences in combining GAMESS with SAPRTAN 3.0? Thanks to everyone who is willing to help us. Have a good day. R. Oestereich Bergakademie Freiberg Institut fuer Anorganische Chemie Leipziger Strasse 09599 Freiberg Germany From dmit@nmr1.ioc.ac.ru Mon Nov 14 11:26:29 1994 Received: from nmr1.ioc.ac.ru for dmit@nmr1.ioc.ac.ru by www.ccl.net (8.6.9/930601.1506) id KAA01350; Mon, 14 Nov 1994 10:48:13 -0500 Received: from [193.124.3.49] by nmr1.ioc.ac.ru with SMTP (WG7Jv1.07b+CWRU/BIOCv1.93) id AA7971 ; Mon, 14 Nov 94 18:48:01 MST Date: Mon, 14 Nov 94 18:42:00 +0300 From: "Dmitry E. Dmitriev" Message-Id: <77957.dmit@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_15 Reply-To: X-POPMail-Charset: IBM 8-Bit To: feng@lisboa.ks.uiuc.edu, CHEMISTRY@ccl.net Subject: Re:NMR mailing list On Sun, 13 Nov 94 18:57:40 -0600, Zhou Feng wrote: >Dear all: > > I am interested in subscribing to an NMR mailing list. > Can anybody suggest me some good places (or news groups, >gopher sites etc.) to join in? Thank you very much. > >Feng > Many references to varios NMR related network services you can find in: gopher://Micro.ifas.ufl.edu:70/11/NMR_Information_Server Dmitry ============================================================================ Dmitry E. Dmitriev, ** E-mail: dmit@nmr1.ioc.ac.ru N.D. Zelinsky Inst. of Org. Chem., ** tel : 7 (095) 135 90 94 Russian Academy of Sciences ** fax : 7 (095) 135 53 28 ============================================================================ From lnl@novo.dk Mon Nov 14 12:26:38 1994 Received: from sentry.novo.dk for lnl@novo.dk by www.ccl.net (8.6.9/930601.1506) id LAA02014; Mon, 14 Nov 1994 11:37:58 -0500 Received: from bisse.novo.dk by sentry.novo.dk; (5.65/1.1.8.2/28Sep94-0345PM) id AA14923; Mon, 14 Nov 1994 17:38:37 +0100 Received: by bisse.novo.dk (931110.SGI/930416.SGI.AUTO) for @sentry.novo.dk:chemistry@ccl.net id AA03596; Mon, 14 Nov 94 17:37:21 +0100 Date: Mon, 14 Nov 94 17:37:21 +0100 From: lnl@novo.dk (Leif Norskov) Message-Id: <9411141637.AA03596@bisse.novo.dk> To: chemistry@ccl.net Subject: Catalyst Last week we learned of Galaxy, a misleadingly named 3-D QSAR programme. There is a competing product called Catalyst with a similarly astronomical (:-) price tag available from Molecular Simulations. Does anyone have experience (good or bad) with Catalyst ? Sincerely, Leif Norskov Novo Nordisk A/S Copenhagen Denmark lnl@novo.dk From behnam@iris134.biosym.com Mon Nov 14 14:26:33 1994 Received: from bioc1.biosym.com for behnam@iris134.biosym.com by www.ccl.net (8.6.9/930601.1506) id NAA04727; Mon, 14 Nov 1994 13:58:38 -0500 Received: from iris134.biosym.com by bioc1.biosym.com (5.64/0.0) id AA23358; Mon, 14 Nov 94 10:58:04 -0800 Received: by iris134.biosym.com (931110.SGI/930416.SGI) for @bioc1.biosym.com:CHEMISTRY@ccl.net id AA04260; Mon, 14 Nov 94 10:58:14 -0800 Date: Mon, 14 Nov 94 10:58:14 -0800 From: behnam@iris134.biosym.com (Behnam Vessal) Message-Id: <9411141858.AA04260@iris134.biosym.com> To: CHEMISTRY@ccl.net Subject: glass list Hello Everyone: I am looking for a list having information about glasses If anyone knows of any please let me know. Best Wishes Behnam BEhnam Vessal behnam@biosym.com From theochem@ctc.com Mon Nov 14 14:31:15 1994 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.9/930601.1506) id OAA04962; Mon, 14 Nov 1994 14:08:21 -0500 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA28950; Mon, 14 Nov 1994 14:07:58 -0500 Received: by pauling.ctc.com (931110.SGI/930416.SGI.AUTO) for @server1.ctc.com:chemistry@ccl.net id AA02307; Mon, 14 Nov 94 14:19:25 -0500 From: theochem@ctc.com (Douglas Smith) Message-Id: <9411141919.AA02307@pauling.ctc.com> Subject: HSC Software for Windows To: chemistry@ccl.net (Computational Chemistry List) Date: Mon, 14 Nov 1994 14:19:24 -0500 (EST) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 536 I am looking for a US distributor/source for: "HSC Chemistry for Windows" - chemical reaction and equilib. software. Outokumpu Research Oy, Finland. Any information or pointers would be appreciated. Doug -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. "Tact is for weenies." From raman@bioc01.uthscsa.edu Mon Nov 14 15:26:36 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.9/930601.1506) id OAA05820; Mon, 14 Nov 1994 14:48:30 -0500 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Mon, 14 Nov 1994 13:49:58 -0600 (CST) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA01934; Mon, 14 Nov 94 12:49:01 CST From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9411141849.AA01934@bioc01.uthscsa.edu> Subject: Re: CCL:NMR mailing list To: chemistry@ccl.net Date: Mon, 14 Nov 1994 12:48:58 -0600 (CST) X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1597 Feng: I am interested in subscribing to an NMR mailing list. Can anybody suggest me some good places (or news groups, gopher sites etc.) to join in? Thank you very much. As the coordinator of the Structural NMR Usenet newsgroup, I would recommend taking a look at it, by gophering to net.bio.net and choosing the appropriate selection. You should find all the past postings cataloged there. It is advisable for you to access this group via news. However, if you would like a personal subscription, do the following: send email to biosci-server@net.bio.net with the following in the body of your message: subscribe str-nmr The only other active NMR newsgroup is that by Br"uker. If you need additional information feel free to contact me. Cheers -raman P.S. I am in the process of setting up a WWW home page for the structural NMR newsgroup. -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From feng@lisboa.ks.uiuc.edu Mon Nov 14 19:26:35 1994 Received: from lisboa.ks.uiuc.edu for feng@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id SAA09608; Mon, 14 Nov 1994 18:47:34 -0500 Received: from leipzig.ks.uiuc.edu by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M_A) id AA19791; Mon, 14 Nov 94 17:50:55 -0600 From: Zhou Feng Message-Id: <9411142350.AA19791@lisboa.ks.uiuc.edu> Received: by leipzig.ks.uiuc.edu (NX5.67d/NX3.0X) id AA07101; Mon, 14 Nov 94 17:50:54 -0600 Date: Mon, 14 Nov 94 17:50:54 -0600 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@ccl.net Subject: NMR mailing list Cc: feng@lisboa.ks.uiuc.edu Reply-To: feng@lisboa.ks.uiuc.edu Here is some answers I got with my question about NMR mailing list sofar: Begin forwarded message: From: Wendy Chen Date: Sun, 13 Nov 94 20:53:19 -0500 To: feng@lisboa.ks.uiuc.edu Subject: Re: CCL:NMR mailing list Dear Feng: i dont know if this is what you want: str-nmr@net.bio.net. wendy Begin forwarded message: To: Zhou Feng From: Tim Mitchell-1 Date: 14 Nov 94 9:06:56 ES Subject: Re: CCL:NMR mailing list X-Lotus-Type: Reply to Internet Mime-Version: 1.0 Content-Type: Text/Plain Feng, Try BIOSCI-REQUEST@net.bio.net -- It may mot sound like it, but it is an NMR mail exploder, concentrating on biological NMR, Tim. _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _____ ____ _/ SmithKline Beecham Pharmaceuticals Ltd _/ _/ / ___\\\\ _ \ _/ Brockham Park _/ _/ | |___ \\|_| | _/ Tim Mitchell, Comp. Chem. Betchworth _/ _/ \___ | | _ < _/ Phone: (0)737 36 4535 Surrey _/ _/ ____| | | |_| | _/ Fax: (0)737 36 4539 RH3 7AJ _/ _/ \____/ |____/ _/ E-Mail: Tim_Mitchell-1%notes@sb.com U.K. _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Begin forwarded message: Date: Mon, 14 Nov 94 18:42:00 +0300 From: "Dmitry E. Dmitriev" X-Minuet-Version: Minuet1.0_Beta_15 Reply-To: X-Popmail-Charset: IBM 8-Bit To: feng@lisboa.ks.uiuc.edu, CHEMISTRY@ccl.net Subject: Re:NMR mailing list On Sun, 13 Nov 94 18:57:40 -0600, Zhou Feng wrote: >Dear all: > > I am interested in subscribing to an NMR mailing list. > Can anybody suggest me some good places (or news groups, >gopher sites etc.) to join in? Thank you very much. > >Feng > Many references to varios NMR related network services you can find in: gopher://Micro.ifas.ufl.edu:70/11/NMR_Information_Server Dmitry ============================================================================ Dmitry E. Dmitriev, ** E-mail: dmit@nmr1.ioc.ac.ru N.D. Zelinsky Inst. of Org. Chem., ** tel : 7 (095) 135 90 94 Russian Academy of Sciences ** fax : 7 (095) 135 53 28 ============================================================================ Begin forwarded message: From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Subject: Re: CCL:NMR mailing list To: feng@lisboa.ks.uiuc.edu Date: Mon, 14 Nov 1994 12:47:27 -0600 (CST) In-Reply-To: <9411140057.AA17233@lisboa.ks.uiuc.edu> from "Zhou Feng" at Nov 13, 94 06:57:40 pm X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1592 Feng: > I am interested in subscribing to an NMR mailing list. Can anybody suggest me some good places (or news groups, > gopher sites etc.) to join in? Thank you very much. As the coordinator of the Structural NMR Usenet newsgroup, I would recommend taking a look at it, by gophering to net.bio.net and choosing the appropriate selection. You should find all the past postings cataloged there. It is advisable for you to access this group via news. However, if you would like a personal subscription, do the following: send email to biosci-server@net.bio.net with the following in the body of your message: subscribe str-nmr The only other active NMR newsgroup is that by Br"uker. If you need additional information feel free to contact me. Cheers -raman P.S. I am in the process of setting up a WWW home page for the structural NMR newsgroup. -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From sbrantin@lcsc.edu Mon Nov 14 22:26:37 1994 Received: from portal.lcsc.edu for sbrantin@lcsc.edu by www.ccl.net (8.6.9/930601.1506) id VAA11191; Mon, 14 Nov 1994 21:57:06 -0500 Date: Mon, 14 Nov 1994 18:47:12 -800 (PST) From: Spencer Branting Subject: The behavior of noble gases under electromagnetic flux To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sender: sbrantin@lcsc.edu Could you please send me information on this subject. Security constraints cannot allow me to describe my work. I need any information that you can find on the expansion rates of Argon specifically with certain voltages. From sbrantin@lcsc.edu Mon Nov 14 22:48:25 1994 Received: from portal.lcsc.edu for sbrantin@lcsc.edu by www.ccl.net (8.6.9/930601.1506) id VAA11154; Mon, 14 Nov 1994 21:51:27 -0500 Date: Mon, 14 Nov 1994 18:41:26 -800 (PST) From: Spencer Branting Subject: behavior of noble gases under electromagnetic flux To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sender: sbrantin@lcsc.edu Dear Sirs, My name is Spencer Branting. I am currently engaged in a project which is studying the effects of electromagnetic flux on the noble gases especially Argon could you send me some information expantion rates per volts etc. thank you for your time From tony@schroeder.newcastle.edu.au Mon Nov 14 23:26:40 1994 Received: from schroeder.newcastle.edu.au for tony@schroeder.newcastle.edu.au by www.ccl.net (8.6.9/930601.1506) id XAA11787; Mon, 14 Nov 1994 23:23:44 -0500 Received: by schroeder.newcastle.edu.au (AIX 3.2/UCB 5.64/4.03) id AA16313; Tue, 15 Nov 1994 15:24:10 +1000 Date: Tue, 15 Nov 1994 15:24:10 +1000 (EET) From: Tony Dyson To: Computational Chemistry List Subject: Gaussian-92 system performance numbers? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I'm sure that somewhere I've seen a list of performance figures for various systems running Gaussian-92. Now that I need it, though, I can't track it down. Can anybody remember having seen such a list? Tony ================================================================ Mr. Anthony J. Dyson tony@schroeder.newcastle.edu.au Dept. of Physics phone: +49 21 5425 University of Newcastle fax: +49 21 6907 Callaghan, Australia, 2308 ================================================================