From mm02191@murata.co.jp Thu Apr 14 05:12:40 1994 Received: from relay2.UU.NET for mm02191@murata.co.jp by www.ccl.net (8.6.4/930601.1506) id FAA06094; Thu, 14 Apr 1994 05:09:00 -0400 From: Received: from uucp1.uu.net by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwlom23072; Thu, 14 Apr 94 05:08:57 -0400 Received: from kddlab.UUCP by uucp1.uu.net with UUCP/RMAIL ; Thu, 14 Apr 1994 05:08:58 -0400 Received: from kddfuji by kddlab.kddlabs.co.jp (5.61/6.2Junet) id AA18245; Thu, 14 Apr 94 18:06:51 +0900 Received: from omrongw.wg.omron.co.jp by kddfuji.kddlabs.co.jp (5.67+1.6W/KDD-1.02MX) id AA19355; Thu, 14 Apr 94 18:06:43 JST Received: by omrongw.wg.omron.co.jp (8.6.8+2.4Wb/2.8Wb-omrongw) id SAA25557; Thu, 14 Apr 1994 18:02:22 +0900 Received: by hqbob0.murata.co.jp (5.57/6.4J.6-murata1) id AA29647; Thu, 14 Apr 94 17:28:27 +0900 Received: by murata.co.jp (5.65/DEC-Ultrix/4.3) id AA00682; Thu, 14 Apr 1994 17:28:14 +1000 Message-Id: <9404140728.AA00682@murata.co.jp> To: chemistry@ccl.net Subject: Additional informations on CAMP Atami (ver.1.0) Date: Thu, 14 Apr 94 17:28:13 +1000 X-Mts: smtp Dear Netters: I announced the release of a Car-Parrinello MD program "CAMP Atami" to the net on April 5th. >From that time I had received many emails which are questioning what CAMP dose or what is the cost for it in US dollar. Here I will describe them: 1. What is CAMP or Car-Parrinello MD. CAMP Atami is a program for an ab initio molecular dynamics, employing the algorithm suggested by R. Car and M. Parrinello[1,2]. CAMP is a rather straightforward implementation of their algorithm. Their algorithm is based on norm conserving pseudo potential band calculations. Pseudo-potential parameters of Bachelet-Hamann-Schl\"uter[3] are used in this program. Basis functions are plane waves only and a cyclic boundary conditions are imposed. The program first relaxes electrons to SCF state. Then, it begins MD steps according to calculated Faynmann forces. In MD steps, geometries of atoms and electronic structures are relaxed at the same time. So, you can perform ab initio MD calculations within pseudo potential frame work. Atoms are moved actually on a CP potential surface, however you can be close to BO potential surface by selecting time slices and a fictitious mass of electron. The Car-Parrinello algorithm is very lighter than MO based ab initio MD methods by tens of magnitude. However it still needs huge computer resources, CPU speed and memories. I think it is impossible to perform *meaningful* MD calculations on currently available computers, even if they are massively parallel computers. But it can be used for simulated annealing calculations to get to unknown grand state geometries of your target at certain conditions. These values are obtained from the program at each time step. 1. electronic eigen values. 2. total energy and its sources. (kinetic energy, hartree, exchange-correlation ...) 3. geometry(coordinates of each atom). 4. velocity. ... etc. [1] R. Car and M. Parrinello, Phys Rev. Lett. 55, 2417 (1985). [2] R. Car and M. Parrinello, NATO ASI SerB 186, 455 (1989). [3] G. B. Bachelet, D. R. Hamann and M. Schl\"uter, Phys. Rev. B 26, 4199 (1982). 2. Who made CAMP. CAMP was made by voluntary works of the members of Computational Physics Working group of CAMM (Computer Aided Material and Molecular design) Forum. CAMM Forum is consist of scientists and researchers from different companies. Please note that CAMM Forum, JCPE(distributer, see below) and my company are different and have no relations among them. 3. How to obtain CAMP. CAMP was first developed for our (members of CAMM Forum) internal use. However we decided to open the code for anyone who is interested in it. We selected JCPE as a distributer of the CAMP and *donated* the code to it. JCPE is a Japanese Institute for program exchange like QCPE. They are working at voluntary bases also. Please contact to JCPE to obtain CAMP. (Please do not send order to me.) Program No.: P089 Program Name: CAMP Atami (ver.1.0) Medium : 3.5" 2DD MS-DOS format. (tar + compress + uuencoded) Fee : 2,500 yen. Including (Japanese) Manual. (about $25, 100 yen is approximately $1.) Purchasing information from JCPE Newsletter: | JCPE: | JCPE Office, c/o Japan Association for International Chemical | Information(JAICI), Nakai Bldg., 6-25-4 Honkomagome, Bunkyo-ku, | Tokyo 113 JAPAN | | Tel: +81-3-5978-3622 | Fax: +81-3-5978-3600 | |2. Purchase | Catalog is included in every issue of JCPE Newsletter. Specify | number and title of the program and include fee in international | money order or any other exchangeable note to the above address. | We send programs only in the same type of medium as received | from the author. One does not have to be a member of JCPE | when placing the order of purchase. It may be not convenient for the people outside Japan, but we do not have alternative means. As far as I know, there is no extra charge for shipping outside Japan. They will not receive credit card. They prefer to receive the fee in yen (not US dollar). You need not to send a diskette to JCPE. A facsimile may be a most convenient way to contact with them. They do not have connection to the net. I do not have any means to ascertain your order if the response of JCPE is too late. 4. What we wish. We opened the code of CAMP hoping it may convenient for the people in computational physics/chemistry world. We would like to improve the code more efficient and more powerful. Some works for next version are already under way. So, we would like to ask you to share your experience on CAMP with us. We open a mailing list on CAMP. Please join our mailing list when you obtain CAMP. Address is written on the Manual. I hope this may help. best regards, | K. Nishida | Tenjin, Nagaokakyo, Kyoto 617 JAPAN | | research engineer | phone: +81-75-951-9111 | | Research & Develop Div. | facsimile: +81-75-956-6259 | | Murata Mfg., Co. Ltd. | JUNET: mm02191@murata.co.jp | From mei@atlas.rc.m-kasei.co.jp Thu Apr 14 07:22:18 1994 Received: from relay1.UU.NET for mei@atlas.rc.m-kasei.co.jp by www.ccl.net (8.6.4/930601.1506) id HAA07039; Thu, 14 Apr 1994 07:09:13 -0400 Received: from uucp1.uu.net by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwlou18749; Thu, 14 Apr 94 07:09:11 -0400 Received: from kddlab.UUCP by uucp1.uu.net with UUCP/RMAIL ; Thu, 14 Apr 1994 07:09:12 -0400 Received: from kddfuji by kddlab.kddlabs.co.jp (5.61/6.2Junet) id AA25808; Thu, 14 Apr 94 20:04:48 +0900 Received: from kogwy.cc.keio.ac.jp by kddfuji.kddlabs.co.jp (5.67+1.6W/KDD-1.02MX) id AA20333; Thu, 14 Apr 94 20:04:29 JST Received: by kogwy.cc.keio.ac.jp (5.67+1.6W+comp-patch/2.8Wb) id AA20941; Thu, 14 Apr 94 20:04:20 JST Received: from atlas.rc.m-kasei.co.jp by mkcgwy.rc.m-kasei.co.jp (4.1/6.4J.6) id AA03828; Thu, 14 Apr 94 14:37:03 JST Received: by atlas.rc.m-kasei.co.jp (4.1/6.4J.6) id AA06621; Thu, 14 Apr 94 14:37:04 JST From: mei@atlas.rc.m-kasei.co.jp (Akinori MURAKAMI) Message-Id: <9404140537.AA06621@atlas.rc.m-kasei.co.jp> To: mw@crystal.uwa.edu.au (Magda Wajrak) Cc: CHEMISTRY@ccl.net Subject: Re: CCL:Barium basis set? In-Reply-To: Your message of "Thu, 14 Apr 94 09:44:27 T." <9404140144.AA03819@pack.crystal.uwa.edu.au> Date: Thu, 14 Apr 94 14:37:03 +0900 You can find a basis set for Barium in Huzinaga and co-workers. "Gaussian Basis Sets for molecular Calculations" S. Huzinaga, J. Andzelm, M. Klobukowsi, E. Andzelm, Y. Sakai and H. Tatewaki Physical Science Data 16., Elsevier p 301-302 Expansion type: (333333/3333/33) or (432222/4222/42) Strip outer most part for double zeta type. >> I just wanted to ask if anyone could direct me to a reference or possibly >> email me a DZP-type basis set for Barium. I have looked in the Poirier book >> but they don't have any Barium basis sets, although they have just about >> every basis set. >> >> Thank you in advance. >> >> Magda Wajrak >> (mw@crystal.uwa.edu.au) ................................... !!! Note !!! Akinori MURAKAMI My user-ID is not murakami Mitsubishi Kasei Corporation There are more than two murakami Computational Science Laboratory Research Center, Yokohama, JAPAN e-mail mei@m-kasei.co.jp Tel +81(45)-963-3269 Fax +81(45)-963-3982 ................................... From mei@atlas.rc.m-kasei.co.jp Thu Apr 14 07:28:23 1994 Received: from relay1.UU.NET for mei@atlas.rc.m-kasei.co.jp by www.ccl.net (8.6.4/930601.1506) id HAA07039; Thu, 14 Apr 1994 07:09:13 -0400 Received: from uucp1.uu.net by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwlou18749; Thu, 14 Apr 94 07:09:11 -0400 Received: from kddlab.UUCP by uucp1.uu.net with UUCP/RMAIL ; Thu, 14 Apr 1994 07:09:12 -0400 Received: from kddfuji by kddlab.kddlabs.co.jp (5.61/6.2Junet) id AA25808; Thu, 14 Apr 94 20:04:48 +0900 Received: from kogwy.cc.keio.ac.jp by kddfuji.kddlabs.co.jp (5.67+1.6W/KDD-1.02MX) id AA20333; Thu, 14 Apr 94 20:04:29 JST Received: by kogwy.cc.keio.ac.jp (5.67+1.6W+comp-patch/2.8Wb) id AA20941; Thu, 14 Apr 94 20:04:20 JST Received: from atlas.rc.m-kasei.co.jp by mkcgwy.rc.m-kasei.co.jp (4.1/6.4J.6) id AA03828; Thu, 14 Apr 94 14:37:03 JST Received: by atlas.rc.m-kasei.co.jp (4.1/6.4J.6) id AA06621; Thu, 14 Apr 94 14:37:04 JST From: mei@atlas.rc.m-kasei.co.jp (Akinori MURAKAMI) Message-Id: <9404140537.AA06621@atlas.rc.m-kasei.co.jp> To: mw@crystal.uwa.edu.au (Magda Wajrak) Cc: CHEMISTRY@ccl.net Subject: Re: CCL:Barium basis set? In-Reply-To: Your message of "Thu, 14 Apr 94 09:44:27 T." <9404140144.AA03819@pack.crystal.uwa.edu.au> Date: Thu, 14 Apr 94 14:37:03 +0900 You can find a basis set for Barium in Huzinaga and co-workers. "Gaussian Basis Sets for molecular Calculations" S. Huzinaga, J. Andzelm, M. Klobukowsi, E. Andzelm, Y. Sakai and H. Tatewaki Physical Science Data 16., Elsevier p 301-302 Expansion type: (333333/3333/33) or (432222/4222/42) Strip outer most part for double zeta type. >> I just wanted to ask if anyone could direct me to a reference or possibly >> email me a DZP-type basis set for Barium. I have looked in the Poirier book >> but they don't have any Barium basis sets, although they have just about >> every basis set. >> >> Thank you in advance. >> >> Magda Wajrak >> (mw@crystal.uwa.edu.au) ................................... !!! Note !!! Akinori MURAKAMI My user-ID is not murakami Mitsubishi Kasei Corporation There are more than two murakami Computational Science Laboratory Research Center, Yokohama, JAPAN e-mail mei@m-kasei.co.jp Tel +81(45)-963-3269 Fax +81(45)-963-3982 ................................... From kauppm@CHIMCN.UMontreal.CA Thu Apr 14 09:28:21 1994 Received: from condor.CC.UMontreal.CA for kauppm@CHIMCN.UMontreal.CA by www.ccl.net (8.6.4/930601.1506) id JAA01605; Thu, 14 Apr 1994 09:11:29 -0400 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA12489 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Thu, 14 Apr 1994 09:08:33 -0400 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA07399; Thu, 14 Apr 94 09:11:47 -0400 From: kauppm@CHIMCN.UMontreal.CA (Kaupp Martin) Message-Id: <9404141311.AA07399@chims1.CHIMCN.UMontreal.CA> Subject: Re: CCL:Barium basis set? To: mw@crystal.uwa.edu.au (Magda Wajrak) Date: Thu, 14 Apr 1994 09:11:46 -0400 (EDT) Cc: CHEMISTRY@ccl.net In-Reply-To: <9404140144.AA03819@pack.crystal.uwa.edu.au> from "Magda Wajrak" at Apr 14, 94 09:44:27 am Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1862 Hi Magda, I have done extensive testing and optimization of pseudopotentials and valence basis sets for barium while working with Paul Schleyer in Erlangen. If you are talking about a DZP-type basis for Ba, this means including an appreciable set of d-functions with relatively large exponents (like for a transition metal). The ECPs, valence basis sets, and testing for Ca, Sr, and Ba have been published in J.Chem.Phys. 1991,94,1360. Note that the first and third s-contraction coefficients for Ba should read -5.928895 and -0.551437, respectively (there is a typo in the paper). Successful applications may be found in: JACS 1991,113,5606 JACS 1992,114,491 JACS 1992,114,8202 JACS 1992,114,10880 J.Phys.Chem. 1992,96,7316 J.Phys.Chem. 1992,96,9801 JACS 1993,115,11202 If needed, I can also send you a larger, unpublished set for Ba. An interesting application of Huzinaga-model potentials and valence basis sets for Ca, Sr, and Ba of comparable quality to ours may be found in: J.Chem.Phys. 1991,94,3762. I would like to stress that an unpolarized 2-valence-electron ECP approach does not work for the heavy group 2 elements, and that many of the basis sets used previously (e.g. for Ca) include insufficient d-functions. Hope this is of help, regards, Martin ************************************************************ * Dr. Martin Kaupp * * Departement de chimie * * Universite de Montreal * * C.P. 6128, Succ. A * * Montreal, Quebec H3C 3J7 * * Canada * * email kauppm@chims1.chimcn.umontreal.ca * ************************************************************ From KUS%SUEARN2.BITNET@mps.ohio-state.edu Wed Apr 13 17:12:33 1994 Received: from ohstpw.mps.ohio-state.edu for KUS%SUEARN2.BITNET@mps.ohio-state.edu by www.ccl.net (8.6.4/930601.1506) id QAA00203; Wed, 13 Apr 1994 16:16:30 -0400 Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V4.2-14 #5888) id <01HB4S861JM88WX3YN@MPS.OHIO-STATE.EDU>; Wed, 13 Apr 1994 16:16:26 EDT Date: Wed, 13 Apr 94 22:09 MSK From: Mikhail Kuzminsky -135-6388 (095) Subject: CONVEX computers & ab initio calculations To: CHEMISTRY@ccl.net Message-id: <01HB4S861JMA8WX3YN@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT Dear Netters, i received a lot of messages about using of CONVEX computers in ab initio calculations. All respondents wrote many and only good words about reliability of this equipment , including more old CONVEX C1XX models. Thanks for all respondents. Mikhail Kuzminsky, N.D.Zelinsky Institute of Organic Chemistry of Russ.Ac.Sci. Moscow From SATYAM@vms.cis.pitt.edu Thu Apr 14 10:28:28 1994 Received: from VM2.CIS.PITT.EDU for SATYAM@vms.cis.pitt.edu by www.ccl.net (8.6.4/930601.1506) id KAA02890; Thu, 14 Apr 1994 10:08:38 -0400 From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.2-14 #4065) id <01HB5TJCDZIOD42QWP@vms.cis.pitt.edu>; Thu, 14 Apr 1994 10:08:24 EST Date: Thu, 14 Apr 1994 10:08:24 -0500 (EST) Subject: Ab initio basis sets/calcn. .. REF/file...for IR (At. No. 77) To: chemistry@ccl.net Message-id: <01HB5TJCE95UD42QWP@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hello Netters, Could you please send me reference/pointers...to ab initio basis sets / calculations on Ir (atomic number 77)...any complex of it.. Thanks Satyam From emilce@ciunsa.edu.ar Thu Apr 14 12:28:32 1994 Received: from secyt.secyt.gov.ar for emilce@ciunsa.edu.ar by www.ccl.net (8.6.4/930601.1506) id LAA04718; Thu, 14 Apr 1994 11:47:31 -0400 Received: by secyt.gov.ar with UUCP id <30122>; Thu, 14 Apr 1994 12:41:05 -0400 From: emilce@ciunsa.edu.ar To: chemistry@ccl.net Subject: CCL:info about silica Content-Length: 494 Content-Type: binary Message-Id: <94Apr14.124105arg.30122@secyt.gov.ar> Date: Thu, 14 Apr 1994 12:40:25 -0400 Dear colleagues: Does anybody know any references for calculatedmeters for the silica, silicate and cristobalite low or high ? Any help will be appreciated Sincerely, Emilce Dra.E.Ottavianelli Professor in Quantum Chemistry Consejo de Investigacion UNSa emilce@ciunsa.edu.ar ===================================================== Universidad Nacional de Salta Calle Buenos Aires 177 4400 Salta - ARGENTINA \ From merete@xray.ki.ku.dk Thu Apr 14 12:30:13 1994 Received: from xray.ki.ku.dk for merete@xray.ki.ku.dk by www.ccl.net (8.6.4/930601.1506) id LAA04753; Thu, 14 Apr 1994 11:49:41 -0400 Received: by xray.ki.ku.dk (931110.SGI/931108.SGI.ANONFTP) for chemistry@ccl.net id AA16565; Thu, 14 Apr 94 17:49:31 +0200 From: merete@xray.ki.ku.dk (Merete Bilde) Message-Id: <9404141549.AA16565@xray.ki.ku.dk> Subject: g92 Model Builder? To: chemistry@ccl.net Date: Thu, 14 Apr 94 17:49:30 MDT X-Mailer: ELM [version 2.3 PL11] Hello! I have read that there should be an option called a model builder in Gaussian 92, where a number of functional groups can be added to a specified atom. The basic input is a "Short formula matrix", but I don't know how to design it, can anyone help me? As an example I have the geometry for 1,6-Methano[10]annulene and want to add a Me-group to the carbon atom in the bridge. Thank you in advance Merete ***************************************************************************** Merete Bilde Department of Physical Chemistry , Universitetsparken 5, University of Copenhagen, 2100 Copenhagen Denmark. ph. +45-353-20283, fax +45-353-20299 internet: merete@xray.ki.ku.dk ***************************************************************************** From kauppm@CHIMCN.UMontreal.CA Thu Apr 14 13:28:35 1994 Received: from condor.CC.UMontreal.CA for kauppm@CHIMCN.UMontreal.CA by www.ccl.net (8.6.4/930601.1506) id NAA06170; Thu, 14 Apr 1994 13:12:28 -0400 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA21301 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Thu, 14 Apr 1994 13:08:19 -0400 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA27264; Thu, 14 Apr 94 13:12:33 -0400 From: kauppm@CHIMCN.UMontreal.CA (Kaupp Martin) Message-Id: <9404141712.AA27264@chims1.CHIMCN.UMontreal.CA> Subject: Re: CCL:Ab initio basis sets/calcn. .. REF/file...for IR (At. No. 77) To: SATYAM@vms.cis.pitt.edu Date: Thu, 14 Apr 1994 13:12:32 -0400 (EDT) Cc: CHEMISTRY@ccl.net In-Reply-To: <01HB5TJCE95UD42QWP@vms.cis.pitt.edu> from "SATYAM@vms.cis.pitt.edu" at Apr 14, 94 10:08:24 am Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1319 Hi Satyam, Several ECPs and basis sets are known for Ir, but only little applications have been published. I did only some unpublished calculations on small systems, using the ECPs and basis sets of the Stuttgart group (which I know to be very reliable for other 3rd-row TMs). The ECPs and bases are in Theor. Chim. Acta 1990,77,123. Other ECPs involve those of Christiansen et al. (J.Chem.Phys.1990,193,6654), and those of Hay and Wadt (J.Chem.Phys.1985,82,299), and Huzinaga-MCPs also exist (J.Comp.Chem. 1987,8,256). Of the few applications I only know: JACS 1990,112,7179 (IrH+), JCP 1990,93,7243 (IrH2,IrH2+) However, there is no doubt that today one can also do larger systems with good accuracy. Best regards, Martin ************************************************************ * Dr. Martin Kaupp * * Departement de chimie * * Universite de Montreal * * C.P. 6128, Succ. A * * Montreal, Quebec H3C 3J7 * * Canada * * email kauppm@chims1.chimcn.umontreal.ca * ************************************************************ From cletner@remcure.bmb.wright.edu Thu Apr 14 13:29:43 1994 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by www.ccl.net (8.6.4/930601.1506) id MAA06036; Thu, 14 Apr 1994 12:58:23 -0400 Received: by remcure.bmb.wright.edu (920330.SGI/921111.SGI.AUTO) for CHEMISTRY@ccl.net id AA16956; Thu, 14 Apr 94 12:46:53 -0700 Date: Thu, 14 Apr 1994 12:45:50 -0700 (PDT) From: Charles Letner Subject: SPL ftp site rules To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII From cletner@remcure.bmb.wright.edu Thu Apr 14 12:45:43 1994 Date: Thu, 14 Apr 1994 12:12:02 -0700 (PDT) From: Charles Letner To: Sybyl list Subject: SPL ftp site rules Hello all, I've talked with the owner(Curt Breneman) of the ftp site for SPL scripts about setting up some rules for submitting scripts to the site. He has agreed that this is a good idea. The way we've decide to handle this is to place a README file at the site that contains these "rules". However, before setting up these rules I would like to get some comments on possible issues and possible solutions. Here are some of the issues others have brought up and some possible solutions. I'd appreciate any comments. In particular, I'm interested in knowing if these suggested rules would cause you to not deposit or retrieve scripts from the site. So without any further mumbo jumbo, here goes: 1) Could other utilities that are only usefull to Sybyl users be deposited at this site? One respondent has some C programs that does various things with output from Sybyl that could be contributed. Seems like this would be good. I'd think that two directories would be usefull. One of these would be for SPL scripts, the other for non-SPL utilities. Rules for submission of utilities would be the same as for SPL scripts. 2) What about acknowledgement for scripts that are used in work that is published. Clearly the "programmer" of script that is a major part of an project that is published should be acknowledged. But what about a utility that is only a small part of the project? Further, what level of acknowledgement would be required? Always a problem with "software". For any script that is major part of the analysis/calculation, acknowledgement would be required. This would be satisfied by a statement thanking the script author in the acknowledgement portion of the paper or line in the paper stating the source of the script. Scripts that have minor changes will still require acknowlwdgement. 3) Then there are the mechanics of site deposition/management. What kind of assurances are that a script will work? Should sample data be include? How about descriptions and instructions on a particular script? Then there is the issue of a index file of the deposited scripts. Here's where things get more complicated. First, depositions will go in the /incoming directory. Once they are placed there they will be moved to the /pub/sybyl directory where they are write protected. I'd recommend that submission be in tar format. This is for a number reasons. My primary reason for this is that some submissions will contain multipule files, this provides a easy way to handle all files as one. Ok so what is to be in this tar file. First off is the SPL script and any scripts that the primary script depends (calls) on including shell scripts. Also a set of test data that the script will process would be required(I'll come back to this in a minute). Finally is a file that contains instructions for the script. Lets look at each of these in more detail. The SPL script will contain at the top a set of comments telling who the author is and a means to contact the author. Also a quick description of what the script does and and data needed to run the script. Any machine specific code should be pointed out here. The test data is provided to allow a user to test the script to see how it works on data that it is known to work on. If the data is easily obtainable it does not need to be include. By easily obtainable I mean data that comes "prepacked" with Sybyl(ie/ fragments) or comes from the brookhaven database or any other free public access database. The instructions tell how to "install" the script and how to use it to process the test data. This is important for for more complicated scripts, for example scripts that use NETBATCH. The target of these instuctions is for the novice sybyl user. Personnaly I think that good documentation is extremely important. So there are some of my first thoughts. Let me know what you think. Thanks Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu From muguet@poly.polytechnique.fr Thu Apr 14 14:28:39 1994 Received: from polytechnique.polytechnique.fr for muguet@poly.polytechnique.fr by www.ccl.net (8.6.4/930601.1506) id NAA06796; Thu, 14 Apr 1994 13:48:20 -0400 Received: from poly.polytechnique.fr ([FwRLUmNbvWEHJPmhUmju6whDBLgCXHXo]@poly.polytechnique.fr [192.48.98.1]) by polytechnique.polytechnique.fr (8.6.8.1/8.6.6) with SMTP id TAA17099 for ; Thu, 14 Apr 1994 19:58:19 +0200 Received: by poly.polytechnique.fr (5.57/DEC-Ultrix/4.3) id AA28048; Thu, 14 Apr 94 19:48:38 +0200 Date: Thu, 14 Apr 94 19:48:38 +0200 From: muguet@poly.polytechnique.fr (muguet francis ) Message-Id: <9404141748.AA28048@poly.polytechnique.fr> To: CHEMISTRY@ccl.net Subject: Texbook wanted I remember somebody on the net asked for a good textbook on ab initio quantum chemistry. I recommend this book: R. McWeeny Methods of Molecular Quantum Mechanics (2nd Ed) Academic Press (1989). ISBN 0-12-486551-8 The price tag ($140) is quite high however From YUAN@UCCHEM.OA.UC.EDU Thu Apr 14 15:28:48 1994 Received: from UCCHEM.OA.UC.EDU for YUAN@UCCHEM.OA.UC.EDU by www.ccl.net (8.6.4/930601.1506) id PAA08123; Thu, 14 Apr 1994 15:03:29 -0400 Date: Thu, 14 Apr 1994 15:01:58 EDT From: YUAN@UCCHEM.OA.UC.EDU (JieYuan,Chemistry,U.Cincinnati) Message-Id: <940414150158.675b@UCCHEM.OA.UC.EDU> Subject: Predict Color Using DMol? To: chemistry@ccl.net X-Vmsmail-To: SMTP%"chemistry@ccl.net" Hi! Can you predict the color of a compound using DMol? I know you can calculate the electronic orbitals. Isn't it true that one can derive the absorption bands based on the knowledge of the orbitals? Color of a substance is the unabsorbed lights that passes through it. Does DMol have such tools in it? Will Biosym develop such tools in the near future? Thanks a lot! ===== Jie Yuan === Chemistry === U. Cincinnati === Jie.Yuan@UC.EDU ===== From ABRASH@urvax.urich.edu Thu Apr 14 16:29:41 1994 Received: from urvax.urich.edu for ABRASH@urvax.urich.edu by www.ccl.net (8.6.4/930601.1506) id PAA08951; Thu, 14 Apr 1994 15:40:03 -0400 From: Received: from urvax.urich.edu by urvax.urich.edu (PMDF V4.2-14 #4834) id <01HB654AWDCG002LQB@urvax.urich.edu>; Thu, 14 Apr 1994 15:39:03 EST Date: Thu, 14 Apr 1994 15:39:03 -0500 (EST) Subject: CCL:Thermodynamic properties of HOOI and HOI To: chemistry@ccl.net Message-id: <01HB654AYS5E002LQB@urvax.urich.edu> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I'm interested in finding a program with which I can estimate enthalpies of formation of HOOI and HOI. Cheap is good and the estimate does not have to be ab initio. Semi empirical calculations would be fine. Any ideas? Sam Abrash Abrash@URVAX.URICH.EDU From CUNDARIT@MSUVX1.MEMST.EDU Thu Apr 14 16:31:52 1994 Received: from msuvx1.memst.edu for CUNDARIT@MSUVX1.MEMST.EDU by www.ccl.net (8.6.4/930601.1506) id QAA09509; Thu, 14 Apr 1994 16:21:22 -0400 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF V4.2-14 #5958) id <01HB649CCLMO8WZQHG@MSUVX1.MEMST.EDU>; Thu, 14 Apr 1994 15:19:54 CST Date: Thu, 14 Apr 1994 15:19:54 -0600 (CST) From: CUNDARIT@MSUVX1.MEMST.EDU Subject: Ir basis sets (w/ ECPs) To: chemistry@ccl.net Message-id: <01HB649CDO7M8WZQHG@MSUVX1.MEMST.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT We just published a paper in JACS (1st issue of the year, ca. page 340, sorry I'm out of town and don't have the ref.) in which we looked at methane activation by Ir complexes using the ECPs and attendent valence basis sets of Walt Stevens and co. Indeed, Walt et al. have developed a consistent ECP/valence basis set scheme up to Rn (I noticed someone was interested in Ba a few days ago). We have used the transition metal ECPs and valence basis sets extensively and find that in the overwhelming majority of cases, if you're using the right type wwavefunction (RHF, GVB, MCSCF, etc.) you're gonna get good results. To be fair, the Los Alamos people have developed ECPs for Ir, although off the top of my head I can't recall an application. Same thing applies to the ECPs developed by Pitzer et al. The Stevens ECP/basis set scheme is quadruple zeta for the s and p manifolds; triple zeta for the d manifolds. I believe Frenking et al. have optimized f exponents for the entire transition series if you want to add polarization. I believe this was in a recent Chem Phys Letter. Hope this is of some help. Tom From dickson@zinc.chem.ucalgary.ca Thu Apr 14 17:28:26 1994 Received: from zinc.chem.ucalgary.ca for dickson@zinc.chem.ucalgary.ca by www.ccl.net (8.6.4/930601.1506) id RAA10176; Thu, 14 Apr 1994 17:18:25 -0400 From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA14709; Thu, 14 Apr 1994 14:59:58 -0600 Date: Thu, 14 Apr 1994 14:59:58 -0600 Message-Id: <9404142059.AA14709@zinc.chem.ucalgary.ca> To: CHEMISTRY@ccl.net, muguet@poly.polytechnique.fr Subject: Re: CCL:Texbook wanted Francis Muguet recommended: > R. McWeeny > Methods of Molecular Quantum Mechanics > (2nd Ed) Academic Press (1989). > ISBN 0-12-486551-8 > The price tag ($140) is quite high however There is also a cheaper paperback edition available, ISBN 0-12-486552-6. Ross Dickson (dickson@zinc.chem.ucalgary.ca)