From parthi@aero.iisc.ernet.in Fri Mar 14 02:29:12 1997 Received: from milan.doe.ernet.in for parthi@aero.iisc.ernet.in by www.ccl.net (8.8.3/950822.1) id BAA17065; Fri, 14 Mar 1997 01:41:51 -0500 (EST) Received: from iisc.ernet.in by milan.doe.ernet.in (4.1/SMI-4.1) id AA12499; Fri, 14 Mar 97 06:01:06+050 Received: from aero.iisc.ernet.in by iisc.ernet.in (ERNET-IISc/SMI-4.1) id MAA12429; Fri, 14 Mar 1997 12:11:47 +0530 Received: by aero.iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA10020; Fri, 14 Mar 1997 12:09:20 -0500 Date: Fri, 14 Mar 1997 12:09:18 -0500 (GMT) From: S Parthiban To: chemistry@www.ccl.net Subject: VR for Molecular Modelling Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: I would appreciate receiving information/ftp_sites on Virtual Reality for chemistry/molecular modelling. Also i would like to download the vrml example files in relation to molecular modelling. (ie., molecular structures created using VRML...etc....) As a common practice, i will summarise after i receive the mails. Thanks in advance for your help.... parthi From maiden@RedBrick.DCU.IE Fri Mar 14 04:29:15 1997 Received: from tolka.dcu.ie for maiden@RedBrick.DCU.IE by www.ccl.net (8.8.3/950822.1) id DAA17805; Fri, 14 Mar 1997 03:55:52 -0500 (EST) Received: from Nurse.RedBrick.DCU.IE by tolka.dcu.ie; (5.65v3.2/1.1.8.2/14Feb96-0535PM) id AA24670; Fri, 14 Mar 1997 08:55:48 GMT Received: (from maiden@localhost) by RedBrick.DCU.IE (SomeMTA) id IAA28818; Fri, 14 Mar 1997 08:54:07 GMT Organisation: DCU Networking Society X-Disclaimer: The DCUNS is not responsible for the content of this message Date: Fri, 14 Mar 1997 08:54:07 +0000 (GMT) From: michael nolan To: "J. Kong" Cc: chemistry@www.ccl.net Subject: Re: CCL:Wanted hard-to-converge SCF jobs In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII >On Thu, 13 Mar 1997, J. Kong wrote: > Dear netters, > > We recently deviced some different ways to make the SCF (DFT and > HF) converge easier. We are looking for real-world molecules which > are hard to converge. Thank you in advance. > > Jing I was trying HF calculations on Fluorenone and 4,5-benzotropone and got no convergence whatsoever. Perhaps you could try these The imp himself has spoken *************************************************************************************** Michael Nolan (nearly BSc.) Dublin City University (quantum chem.) 41 Woodview Chemistry + german Year 4 Lucan Co. Dublin Ireland / Republic of Ireland / ROI / Eire Email: Maiden@redbrick.dcu.ie **************************************************************************************** From bruno@antas.agraria.uniss.it Fri Mar 14 05:29:19 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id FAA18137; Fri, 14 Mar 1997 05:23:20 -0500 (EST) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA174654937; Fri, 14 Mar 1997 11:22:17 +0100 Date: Fri, 14 Mar 1997 11:18:50 +0100 (NFT) From: "Dr. Bruno Manunza" To: CRESIMM Cc: chemistry@www.ccl.net Subject: Re: CCL:CCL: porphyrins In-Reply-To: <9703121356.AA09046@omega.univ-lille1.fr> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 12 Mar 1997, CRESIMM wrote: > > Dear netters > > > I am just in the beginning of preparation of my thesis. > I would greatly appreciate receiving an information(references of recent > reviews ,etc...)about the present state of the art in the field of molecular > mechanics/quantum chemical calculations and vibrational > spectroscopy(Raman,Resonnance raman)of porphyrins and porphyrins containing > proteins. > Any advise is greatly appreciated. > Thank you > TAZI MOUHSINE > have a look to this amber page: http://www.amber.ucsf.edu/amber/ff91_porphyrin.html Hope it helps Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it http://antas.agraria.uniss.it From famava@usc.es Fri Mar 14 05:32:20 1997 Received: from uscmail.usc.es for famava@usc.es by www.ccl.net (8.8.3/950822.1) id EAA18053; Fri, 14 Mar 1997 04:56:47 -0500 (EST) Received: by uscmail.usc.es (5.67b/1.34) id AA15558; Fri, 14 Mar 1997 10:57:35 +0100 Date: Fri, 14 Mar 1997 10:57:35 +0100 (MET) From: Xose Manuel Valladares Pernas To: chemistry@www.ccl.net Subject: Values for cobalt dimmer Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello to everybody Does anyone have experimental or DFT values of the cobalt dimmer? We know the review of Dennis Salahub from 1987 in Advances in Chemical Physics; vol. 69, page 495 but we would like to have newer information Thanks in advance ###################################################################### ############### Manuel Pereiro-Lopez ################## ############### Manuel Valladares-Pernas ################## ############### David Suarez-de-Lis ################## ############### Moises Iglesias-Gonzalez ################## ## ## ## Applied Physics Department ## ## Physics faculty ## ## University of Santiago de Compostela ## ## Santiago de Compostela- A Corunha- Spain ## ## Tln. 563100- Ext. 4020 ## ###################################################################### From giuseppe@indy1.pharm.unito.it Fri Mar 14 05:34:07 1997 Received: from indy1.pharm.unito.it for giuseppe@indy1.pharm.unito.it by www.ccl.net (8.8.3/950822.1) id EAA18046; Fri, 14 Mar 1997 04:51:11 -0500 (EST) Received: by indy1.pharm.unito.it (940816.SGI.8.6.9/940406.SGI.AUTO) id KAA11055; Fri, 14 Mar 1997 10:53:28 +0100 From: "Giuseppe Ermondi" Message-Id: <9703141053.ZM11053@indy1.pharm.unito.it> Date: Fri, 14 Mar 1997 10:53:23 +0100 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: SUMMARY on G94-Linux running problem Cc: giuseppe@indy1.pharm.unito.it Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, last week I submitted the following mail: ------------------------------------------------------- >I am trying to use Gaussian 94 on a PC Pro 200 operating with Linux but it >does not work. >My system is a Pentium Pro 200 on a Venus Intel Motherboard, cache 256 KB, >RAM 64 MB, 2 HDs EIDE. >I use Linux 2.0.0, gcc 2.7.2 version, f2c 19950110 version.> > >The program is compiled well, there are only a lot of Warning messages like >these: > >Warning on line 26 of bdump.f: non-character datum nw initialized with >character string >Warning on line 49 of bufrwf.f: inconsistent calling sequences for fileio, >Warning on line 309 of dout2e.f: local variable zero never used >Warning on line 70 of dset2e.f: local variable maxnwb never used > >and so on. > >When I tried to run some tests, the program begun but after a short time the >program stopped without messages of error, in the working directory there is >a core file and in the log file there is the following message: > >Leave Link 101 at Tue Mar 11 15:42:21 1997, MaxMem= 4000000 cpu: 0.0 > >I tried to test the RAM memory with different tests, but apparently it works >well. >Has anyone any suggestions ? Furthermore, any Gaussian user with Linux >operating system could tell me wich version of Linux, gcc and f2c does it >work well ? ------------------------------------------------- I thank all the CCLers who have send me suggestions, in particular I have to thank dr. Douglas J. Fox, director of Gaussian Technical Support, because he gave me the solution of the problem. Following his instruction this is the solution. There is a problem with the libc.so.XXXX libraries of Linux. I have libc.5.3.12 but it doesn't work and Dr. Douglas told me that even libc.so.5.4.7 has the same problem. libc.so.5.2.18 works fine and it is possible downloading it from every linux mirror, for istance I took it from: ftp://sunsite.cnlab-switch.ch/mirror/linux/GCC After that, you have to put the library in a directory like /lib and before starting G94 you have to give the following instruction: setenv LD_PRELOAD /usr/local/lib/libc.so.5.2.18 from csh shell, I have not found the equivalent instruction from bsh! It is possible to eliminate the warning messages by using g77 after some modifications in f2c.make, as Bernd Melchers has suggested. At the end of this message I will put the messages that I received, I think that there is other interesting comments and suggestions. Thank you again. Bye Giuseppe Ermondi ------------------------------------------------------------- ------------------------------------------------------------- In-Reply-To: <199703112326.SAA27760@www.ccl.net> from "Giuseppe" at Mar 11, 97 06:26:07 pm Hi Giuseppe, Do you use RedHat 4.0? I had similar problems, and they vanished when I downgraded to RedHat 3.03. I don't now where the problem lies exactly, but seems that some RH 4.0 dynamic libraries are somewhat buggy - the G94 compiled on RH 3.0 (and linked statically) runs fine under RH 4.0. I have not had time to test new RedHat 4.1 yet. If you have more questions please don't hestitate to contact me. Regards, Peeter -- Peeter Burk Jakobi 2, EE2400 Tartu, Estonia Institute of Chemical Physics Phone (372-7) 465-265 Tartu University Fax (372-7) 465-264 Estonia E-mail peeter@chem.ut.ee ---------------------------------------------- ---------------------------------------------- Giuseppe, ... > and so on. > > When I tried to run some tests, the program begun but after a short time the > program stopped without messages of error, in the working directory there is > a core file and in the log file there is the following message: > > Leave Link 101 at Tue Mar 11 15:42:21 1997, MaxMem= 4000000 cpu: 0.0 > > I tried to test the RAM memory with different tests, but apparently it works > well. > Has anyone any suggestions ? Furthermore, any Gaussian user with Linux > operating system could tell me wich version of Linux, gcc and f2c does it > work well ? > > If my problem was not of general interest please send me an E-Mail to > ermondi@ch.unito.it. > I just compiled my own program (molden) on to different linux2.* versions with f2c and g77, the compilation was ok but the g77 versions core dumps immediately in a system routine __crt_dummy called from main. The f2c version runs once or twice but then might crash a third time. These same executables run fine on linux1.2.13. So it is my guess that there is an operating system bug in linux2.* which manifest it self only with relatively large programs, a memory management bug I guess. Regards, Gijs -- +----------------------------+-----------------------------------+ Gijs Schaftenaar, Drs. | CAOS/CAMM Center Email: schaft@caos.kun.nl | University of Nijmegen URL : http://www.caos.kun.nl/staff/schaft.html Tel. : +31 24 3653369 | Toernooiveld 1 Fax : +31 24 3652977 | 6525 ED Nijmegen, The Netherlands +-------- CAOS/CAMM is the Dutch National Node in EMBnet --------+ ------------------------------------------------------------- ------------------------------------------------------------- X-Sender: wagenert@pprz03.HRZ.Uni-Marburg.DE In-Reply-To: <199703112326.SAA27760@www.ccl.net> On Tue, 11 Mar 1997, Giuseppe wrote: Dear Giuseppe, > > I am trying to use Gaussian 94 on a PC Pro 200 operating with Linux but it > does not work. > My system is a Pentium Pro 200 on a Venus Intel Motherboard, cache 256 KB, > RAM 64 MB, 2 HDs EIDE. > I use Linux 2.0.0, gcc 2.7.2 version, f2c 19950110 version. > > The program is compiled well, there are only a lot of Warning messages like > these: [...] > Has anyone any suggestions ? Furthermore, any Gaussian user with Linux > operating system could tell me wich version of Linux, gcc and f2c does it > work well ? > > If my problem was not of general interest please send me an E-Mail to > ermondi@ch.unito.it. we are running GAUSSIAN on a PPro 200 box under Linux with no problems at all. I had the same trouble compiling the code for the first time because of some problem with the f2c library which I had to fix manually. I was somewhat disturbed by the amount of errors and warnings the compiler gave (about 1200 as far as I remember) and the performance of the program so I decided to try the native fortran compiler g77 (version 0.59.18 I think). The compilation went with hardly any warnings and the code produced is much faster compared to the f2c translation. Manipulating the Makefile is fairly easy: you simply have to enter the g77 as the Fortran compiler, comment out the f2c lines and give the right files (and file endings) in the compiler line (say, changing *.c to *.f). If you have trouble getting things to work send me a mail and I will see if I can find the MakefileFrom chemie.fu-berlin.de!melchers Wed Mar 12 11:13:55 1997 Message-Id: From: melchers@chemie.fu-berlin.de (Bernd Melchers) Subject: Re: CCL:G:G94 on Linux: running problem To: ermondi@silver.ch.unito.it (Giuseppe) Date: Wed, 12 Mar 1997 11:13:55 +0100 (MET) In-Reply-To: <199703112326.SAA27760@www.ccl.net> from "Giuseppe" at Mar 11, 97 06:26:07 pm X-Mailer: ELM [version 2.4 PL24 ME8d] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 701 Status: OR 'Giuseppe wrote:' > > > Dear CCLers, > > I am trying to use Gaussian 94 on a PC Pro 200 operating with Linux but it > does not work. > My system is a Pentium Pro 200 on a Venus Intel Motherboard, cache 256 KB, > RAM 64 MB, 2 HDs EIDE. > I use Linux 2.0.0, gcc 2.7.2 version, f2c 19950110 version. Why do you not use the real gnu fortran compiler, g77, instead of f2c. I though, f2c is outdated. Probably, you would have much less problems. Ciao Bernd -- Bernd Melchers | melchers@FU-Berlin.DE Freie Universitaet Berlin | "We don't write software, we compose it." AG Macromelecular Modelling - Prof. Dr. E.W. Knapp for more information see http://www.chemie.fu-berlin.de/~melchers ------------------------------------------------------------- ------------------------------------------------------------- X-Mailer: ELM [version 2.4 PL23] Hi there ! I have had exactly the same problems as you with exactly the same machine and linux version. I spent alot of time trying to sort this problem out and finally decided to get the new version of g94 - version e.1 - which compiles and works fine. The only problem with it is that I had to put all the full paths of the libraries in the make files for lm and lf2c. Good luck ! Phil Sinclair. -- ############################################################################## Phillip Sinclair Learn from yesterday, Royal Institution of Great Britain Live for today, 21 Albemarle Steet Look to tomorrow, LONDON W1X 4BS, UK Rest this afternoon. Snoopy. Phone: +44 (0)171-409-2992 email: phillip@ri.ac.uk ############################################################################## ---------------------------------------------------------- ---------------------------------------------------------- X-Sender: smolnar@pop.service.ohio-state.edu X-Mailer: Windows Eudora Pro Version 2.2 (32) X-Priority: 1 (Highest) I would pay attention to the warnings about inconsistent calling sequences. It's my understanding that the particular compiler that you're using, the same one that I've used to compile MOPAC7 and GAMESS for my platform, is apparently the only one in the world that pays strict adherance to the fortran standard with regard to the placement of source code statements. I'm sorry that I can't be more percise, but I'm only parroting what I've been told by a chap at the University of Minnesota who seems to know what he's talking about. I'd very much like to try compiling Gaussian 94 on my platform, but I don't have the source code. Hope this has been of some help. Good luck. Steve Molnar ______________________________________________________________________________ Stephen P. Molnar, Ph. D. Life is a fuzzy set Foundation for Chemistry multivariant and stochastic Technology Consultants 614.486.4076 ---------------------------------------------------------- ---------------------------------------------------------- In-Reply-To: <199703112326.SAA27760@www.ccl.net> from "Giuseppe" at Mar 11, 97 06:26:07 pm X-Mailer: ELM [version 2.4 PL24] Dr. Ermondi, You do not note which version of libc you use but I suspect that is the problem. I know for a fact that libc.so.5.4.7 displays this problem but earlier versions like libc.so.5.2.18 and most likely libc.5.3.12 do not. The first is the one I use but libc.5.4.7 came with my Slackware distribution. You can use this preferentially with Gaussian by using the environment variable LD_PRELOAD,i.e. setenv LD_PRELOAD /usr/local/lib/libc.so.5.2.18 before running G94. I simply roll this into a small script or set up an alias which sets this before running G94. Douglas J. Fox Director of Technical Support help@gaussian.com ---------------------------------------------------------------- ---------------------------------------------------------------- -- ................................................................... \\\|/// Giuseppe Ermondi | | Dipartimento di Scienza e Tecnologia del Farmaco |O^O| Via P. Giuria, 9 ( (_) ) I-10125 Torino - ITALIA \ o / ~V~ Tel: +39-11-6707680 FAX: +39-11-6707687 / \ E-mail: ermondi@ch.unito.it ................................................................... From bruno@antas.agraria.uniss.it Fri Mar 14 06:29:17 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id FAA18262; Fri, 14 Mar 1997 05:33:00 -0500 (EST) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA175665289; Fri, 14 Mar 1997 11:28:09 +0100 Date: Fri, 14 Mar 1997 11:24:43 +0100 (NFT) From: "Dr. Bruno Manunza" To: S Parthiban Cc: chemistry@www.ccl.net Subject: Re: CCL:VR for Molecular Modelling In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 14 Mar 1997, S Parthiban wrote: > Dear Netters: > > I would appreciate receiving information/ftp_sites on Virtual Reality > for chemistry/molecular modelling. > > Also i would like to download the vrml example files in relation to > molecular modelling. (ie., molecular structures created using > VRML...etc....) > > As a common practice, i will summarise after i receive the mails. > Thanks in advance for your help.... > > parthi Dear parthi, have a look at the VRML links on our web page http://antas.agraria.uniss.it regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it http://antas.agraria.uniss.it From aentrena@goliat.ugr.es Fri Mar 14 07:29:23 1997 Received: from goliat.ugr.es for aentrena@goliat.ugr.es by www.ccl.net (8.8.3/950822.1) id GAA18731; Fri, 14 Mar 1997 06:52:12 -0500 (EST) Received: from quimfarm3.ugr.es (quimfarm3.ugr.es [150.214.65.62]) by goliat.ugr.es (8.8.5/8.7.3) with SMTP id MAA02605 for ; Fri, 14 Mar 1997 12:49:32 +0100 (MET) Sender: entrena@goliat.ugr.es Message-ID: <3329B9DF.41C6@goliat.ugr.es> Date: Fri, 14 Mar 1997 12:49:35 -0800 From: Antonio Entrena Guadix X-Mailer: Mozilla 2.01S (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: CCL Subject: Summary os SGI printers Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello to all: Yesterday I posted the following question: "I am interesting in printers for a SGI workstation that can be used to print both text and graphics, prefereably in color, and no too expensive. The main use for this printer is to generate graphics of molecules calculated with Sybyl. Can anyone indicate to me some model(s) which give good results? Thanks to all". I have received some responses: ************************** From: Ken Fountain Hi, When you find the answer to tnhis question please send it to me also. Sincerely, Ken Fountain *************************** From: Barbara Murray I have an HP Deskjet 1600CM connected to my RISC6000 and plan to hook one to my SGI's soon. It does both text and graphics and is easy and cheap to use. The color graphics are pretty good; not as sharp as a laser printer or thermal wax but the price is MUCH better-- around $2000. -- *********************************************************************** From: Alexander Backes Hi there! To print on a SGI workstation you need a postscript printer, which is suitable for both text and graphics. We use a Hewlett-Packard HP1200C, an ink jet printer (color), which works fine with our SGI workstations. This model is not available any more, but the new one is the HP1600CM printer. Check the HP-Homepage for further information: http://www2.hp.com -- ************************************************************************ From: Paul Heelis Hi, you can use a HP560C, but you need the impressario package to get the printer drivers. Paul -- ************************************************************************ From: Robert.Hoellering@enar.organik.uni-erlangen.de Just buy an Inkjet (such as HP 660c or ....) and install two queues, one with ghostscript as a filter. Robert -- ************************************************************************ From: "Venegas, Ruben" Hi Antonio: I can tell which one not to buy: Kodax XLS-8000 family... They are not good...and they are expensive... Look for the Tektronix line of printers... Ruben -- ************************************************************************ From: Jie Yuan -I am happy with my Epson Stylus Color which I bought 2 years ago. Now Epson has come up with 1440x720 dpi printers (ESC 600 and 800). If I were you, I'd buy the ESC800 ($445, mail order). Since this printer is new, driver software may be difficult to come by. SGI's Impressario supports the 720 dpi printer. It probably will work for the 1440x720 dpi printer. I know EasySoft (www.easysw.com) sells printer software for SGI but I did not need it. HP's 870 inkjets are 600 dpi. The resolution is not as great as the Epson, but it is reasonably good. HP's speed is faster. You will face the same driver software problems. HP's cartridges are very difficult to refill, in case you are interested in refills. HP is quieter. Regards, Jie - ************************************************************************ Many thank to all, specially to Ken Fountain who has the same problem. Best regards A. Entrena - ************************************************************************** Dr. Antonio Entrena Guadix Phone: (34)-(9)58-243849 Departamento de Quimica Organica Fax: (34)-(9)58-243845 Facultad de Farmacia E-mail: entrena@quimfarm3.ugr.es Campus de Cartuja s/n aentrena@goliat.ugr.es 18071 GRANADA (SPAIN) ************************************************************************** From ccolo@mompou.iqs.url.es Fri Mar 14 11:29:20 1997 Received: from sgbq.bq.ub.es for ccolo@mompou.iqs.url.es by www.ccl.net (8.8.3/950822.1) id LAA20635; Fri, 14 Mar 1997 11:05:27 -0500 (EST) Received: from mompou.iqs.url.es by sgbq.bq.ub.es via SMTP (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA21740; Fri, 14 Mar 97 16:50:30 -0800 Date: Fri, 14 Mar 1997 16:59:24 +0000 (CUT) From: Carles Colominas To: chemistry@www.ccl.net Subject: Zn porphyrins Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear friends, We are dealing with ab initio and semiempirical calculations on Zn-porphyrins. Is there a general agreement on the spin state of such compounds in the ground state? Thanks in advance, Carles Colominas _______________________________________________________________________ Carles Colominas Dept. of Org. Chem. E-mail ccolo@mompou.iqs.url.es Institut Quimic de Sarria. TEL: (34-3)-203.89.00 Universitat Ramon Llull. FAX: (34-3)-205.62.66 Via Augusta 390. 08017-Barcelona. CATALONIA. _______________________________________________________________________ From csg.admin@amgen.com Fri Mar 14 12:18:05 1997 Received: from castle-smtp.amgen.com for csg.admin@amgen.com by www.ccl.net (8.8.3/950822.1) id LAA20969; Fri, 14 Mar 1997 11:24:45 -0500 (EST) Received: by castle-smtp.amgen.com; id IAA23210; Fri, 14 Mar 1997 08:02:48 -0800 Received: from www-int.amgen.com(138.133.10.135) by castle-smtp.amgen.com via smap (V3.1) id xma023181; Fri, 14 Mar 97 08:02:39 -0800 Received: from iago.amgen.com (iago [138.133.10.249]) by www-int.amgen.com (8.8.5/8.8.5) with SMTP id IAA14988 for ; Fri, 14 Mar 1997 08:02:39 -0800 (PST) Received: from amgen.com (amgengate) by iago.amgen.com (5.x/SMI-SVR4) id AA26566; Fri, 14 Mar 1997 08:02:35 -0800 Message-Id: Date: 14 Mar 1997 08:59:11 -0800 From: "csg admin" Subject: CCL-Wanted hard-to-converge To: chemistry@www.ccl.net X-Mailer: Mail*Link SMTP-QM 4.0.0 Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; Name="Message Body" Content-Transfer-Encoding: quoted-printable X-MIME-Autoconverted: from 8bit to quoted-printable by www-int.amgen.com id IAA14988 Mail*Link=AE SMTP CCL:Wanted hard-to-converge SCF jobs Dear netters, We recently deviced some different ways to make the SCF (DFT and HF) converge easier. We are looking for real-world molecules which are hard to converge. Thank you in advance.=20 Jing -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: jkong@clark.isrv.com -- Original Sender From: Address: jkong@clark.isrv.com CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordin= ator 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=20 ------------------ RFC822 Header Follows ------------------ Received: by amgen.com with ADMIN;13 Mar 1997 12:15:10 -0800 Received: from castle-smtp.amgen.com (castle-smtp [138.133.19.51]) by www-int.amgen.com (8.8.5/8.8.5) with SMTP id MAA23691 for ; Thu, 13 Mar 1997 12:00:01 -0800 (PST) Received: by castle-smtp.amgen.com; id LAA08318; Thu, 13 Mar 1997 11:59:5= 9 -0800 Received: from www.ccl.net(128.146.36.5) by castle-smtp.amgen.com= via smap (V3.1) id xma008255; Thu, 13 Mar 97 11:59:42 -0800 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.8.3/950822.1) id NAA13325; Thu, 13 Mar 1997 13= :30:35 -0500 (EST) X-Authentication-Warning: www.ccl.net: mail set sender to chemist= ry-request@www.ccl.net using -f Received: from clark.isrv.com for jkong@clark.isrv.com by www.ccl.net (8.8.3/950822.1) id MAA12986; Thu, 13 Mar 1997 12= :34:34 -0500 (EST) Received: from localhost (jkong@localhost) by clark.isrv.com (8.7.3/8.7.3= ) with SMTP id MAA09367 for ; Thu, 13 Mar 1997 12:= 29:51 -0500 (EST) Date: Thu, 13 Mar 1997 12:29:50 -0500 (EST) From: "J. Kong" To: chemistry@www.ccl.net Subject: CCL:Wanted hard-to-converge SCF jobs Message-ID: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk From bakasov@ictp.trieste.it Fri Mar 14 13:29:20 1997 Received: from sol3.ictp.trieste.it for bakasov@ictp.trieste.it by www.ccl.net (8.8.3/950822.1) id MAA21809; Fri, 14 Mar 1997 12:41:13 -0500 (EST) Received: from localhost (bakasov@localhost) by sol3.ictp.trieste.it (8.6.9/8.6.9) with SMTP id SAA20931 for ; Fri, 14 Mar 1997 18:39:56 +0100 X-Authentication-Warning: sol3.ictp.trieste.it: bakasov owned process doing -bs Date: Fri, 14 Mar 1997 18:39:56 +0100 (MET) From: Bakasov Ayaz X-Sender: bakasov@sol3 To: chemistry@www.ccl.net Subject: SUMMARY on "Gaussian94/92 standard orientation" Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Netters, on the 6th of March I posted question about HOW GAUSSIAN CHOOSES THE SO CALLED "STANDARD ORIENTATION" ? Thanks to Liang Lou (standing applause! :-) ) from the Wavefunction, Inc. (Irvine, CA), one finds the answer in Appendix A of the following reference: --> P.M.W.Gill, B.G.Johnson and J.A.Pople, --> "A standard grid for density functional calculations", --> Chem. Phys. Lett. 209(5,6) 506 (1993). It is a fairly structured description and one better reads the above reference OR pages 341-343 of GAUSSIAN92 (not G94!) manual. ^^ I wish that the (nevertheless useful) answer from Mike Frisch was more specific. It contained no references, but there was some description in, and advise to look at comments to l1.F. Should one every time resort to reading comments to the source code? After all, we paid for their software AND manuals. Unpleasant is that following the index in a nicely printed G94 manual (pages 71, 130, 148) one finds no description but just mentioning the standard orientation. So, the quality (not appearance) of the GAUSSIAN manual degenerated from G92 to G94, at least regarding this particular topic. It seems that the index in G94 manual has been created automatically (with some UNIX/TEX tool) without paying not much attention to the fact that on some occassions it leads to nowhere! May be, the description is still in, but the index doesn't lead to it. I wanted to thank those who also responded: Anthony P. Scott D.Wilton Sergei Vyboishchikov Carrington Tucker Best regards, Ayaz Bakasov. From mariano@zeus.uncor.edu Fri Mar 14 16:29:22 1997 Received: from zeus.uncor.edu for mariano@zeus.uncor.edu by www.ccl.net (8.8.3/950822.1) id PAA22973; Fri, 14 Mar 1997 15:32:09 -0500 (EST) Received: by zeus.uncor.edu; (5.65/1.1.8.2/26Feb97-0222PM) id AA03096; Fri, 14 Mar 1997 17:32:53 -0500 Date: Fri, 14 Mar 1997 17:32:53 -0500 (AST) From: "Lic. Domingo M. Vera" To: chemistry@www.ccl.net Subject: Queue systems Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers I have shipped an executable (no code available) version of a popular computational methods package for a Hewlett-Packard HP9000 735, with a rather small amount of physical memory. As you may guess ... now I need urgently a good queue system. I appologize if my limitation seems to be specific, but I think that the problem of finding an adequate queue manager should be very common for computational chemists. Does anybody know a queue system that can be installed on a HP-UX or any machine running gcc (GNU-C compiler)? Either binaries or source codes are welcome, but I'm specially interested in those programs which can run on a HP9000 box. I know that NQS is really excellent (we installed it on a DEC Alpha / OSF/1 running Gaussian) but its source-code distribution needs several optional C modules installed (for example, ANSI-C support); I was trying to make it with gcc without success. Condor is another option I know, but it needs to recompile the program with special linking (then it is not suitable without the complete source code). Thanks in advance. I'll sumarize the answers if you find it useful. D. Mariano A. Vera Fac. de Cs. Quimicas. U.N.C. Cordoba, Argentina. 54-51-334170 mariano@zeus.uncor.edu