From mealli@cacao.issecc.fi.cnr.it Sat Nov 13 05:26:17 1993 Received: from cacao.issecc.fi.cnr.it for mealli@cacao.issecc.fi.cnr.it by www.ccl.net (8.6.1/930601.1506) id FAA17525; Sat, 13 Nov 1993 05:15:31 -0500 From: Received: by cacao.issecc.fi.cnr.it (5.57/Ultrix3.0-C) id AA06564; Sat, 13 Nov 93 11:15:18 GMT Message-Id: <9311131115.AA06564@cacao.issecc.fi.cnr.it> To: CHEMISTRY@ccl.net Subject: Florentine Symposium: Tr.Met. Exper.+Theory Date: Sat Nov 13 11:12:36 1993 Societa' Chimica Italiana and Consiglio Nazionale delle Ricerche INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS: Experimental and Theoretical Aspects Florence, October 25-30, 1994 _____________________________________________________________________________ SCOPE. The aim of this symposium is to bring together experimentalists and theoreticians to illustrate important aspects of the reactivity occurring at transition metal centers. This field is of topical importance in chemistry, given the implications for the development of selective processes and the reactions of biological relevance promoted by transition metals. Substantial progress may be expected if the explorers of the experimental facts and the pursuers of theoretical ideas can talk to each other by using an unique language. This symbiosis is a primary goal for the chairmen of the symposium and for the Organizing Commitee. The program will consist mainly of topical lectures which alternate between experimental and theoretical viewpoints. There will be opportunities for discussion and poster presentantion for anybody willing to bring their personal scientific contributions. TOPICS OF THE SYMPOSIUM. Among general topics, the following arguments will be prominently addressed: A) Organometallic Chemistry and Catalysis Activation and formation of C-C bonds. Metal-assisted transformations of C1 molecules. Oxidations. Selective hydrogenation reactions. B) Bioinorganic Chemistry Phothosynthesis. Metal-carbon bond homolysis. Oxygen transport and transfer. Electron transfer reactions. C) Theoretical Aspects The status of the art in the qualitative understanding of reactions and their quantitative reproducibility. The relations between structure and reactivity. CONFERENCE ORGANIZATION. The conference is being organized by the Societa' Chimica Italiana and supported by the Consiglio Nazionale delle Ricerche (C.N.R.) The chairmen Dr. Claudio BIANCHINI and Dr. Carlo MEALLI of the Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (CNR, Florence) cooperate with the International Scientific Commette, formed by the following members: Romano Cipollini, Rome (President) Ivano Bertini, Florence Geoffrey Wilkinson, London Fred Basolo, Evanston Luigi Venanzi, Zurich Luis Oro, Zaragoza Oriano Salvetti, Pisa Giovanni Natile, Bari Gian Luigi Casalone, Milano A local Organizing Commettee is formed by: Drs. Alberto Vacca, Andrea Scozzafava, Mario Piccioli and Maurizio Peruzzini (Scientific Secretary). LOCATION. Florence is the well renowned Renaissance town in Tuscany, central Italy (ca. 2hrs from Rome, by train). There is a small local airport connected to the major european cities and the city is directly connected by train with the airport in Pisa (ca. 1hr). The site of the symposium is located in the historical downtown, close to the major monuments and galleries (walk in five minutes to the Uffizi Gallery). SCIENTIFIC PROGRAM. The symposium is intented to provide a Forum for outstanding lecturers highlighting the transition metals as common denominators of the chemical reactivity. The areas of interest will span from Organometallic to Bioinorganic Chemistry and equal opportunities are given to the experimentalists and to the interpreters of the reaction mechanisms through a variety of theoretical approaches. The arrival of the participants is on Tuesday, October 25th. There will be unique daily sessions starting on Wednesday, October 26th and terminating on Sunday the 30th. Each morning and afternoon session will comprise topical lectures (45 min. each) presented from outstanding speakers, alternating between the experimental and theoretical areas. The following have already agreed with enthusiam to present a lecture: Thomas ALBRIGHT (USA) Gilbert BALAVOINE (France) Maurice BROOKHART (USA) Fausto CALDERAZZO (Italy) Maria CALHORDA (Portugal) Ernesto CARMONA (Spain) Ken CAULTON (USA) Paolo CHIUSOLI (Italy) Alain DEDIEU (France) Pierre DIXNEUF (France) Gerhard ERKER (Germany) Odile EISENSTEIN (France) Pier Carlo FANTUCCI (Italy) Carlo FLORIANI (Switzerland) Harry GRAY (USA) Mauro GRAZIANI (Italy) Wolfgang HERRMANN (Germany) Roald HOFFMANN (USA) Peter HOFMANN (Germany) Bernhard LIPPERT (Germany) Claudio LUCHINAT (Italy) Daniel MANSUY (France) Luigi MARZILLI (USA) Mike MINGOS (England) Keiji MOROKUMA (Japan) Tom O'HALLORAN (USA) Guy ORPEN (England) Rinaldo POLI (USA) Warren ROPER (New Zealand) Roberto SANCHEZ-DELGADO (Venezuela) Antonio SGAMELLOTTI (Italy) Alex SHILOV (Russia) Kaz TATSUMI (Japan) Kees VRIEZE (Netherlands) Antonio XAVIER (Portugal) Another vital and significant component of the conference will be the poster session to which contributions are warmly invited. Anyone wishing to offer a scientific contribution should submit not later than March 31 1994 a title and a synopsis to the Scientific Secretariat of the symposium, Dr. Maurizio Peruzzini, ISSECC, CNR, Via J. Nardi 39, 50132 Florence, Italy. PROCEEDINGS. The invited lectures and contributed poster papers will be published after refereeing, in an appropriate volume distributed to the participants. HOTEL RESERVATIONS Room reservations will be processed through Signora Leila Tarini CTU-VIAGGI, Via San Gallo 9r, Firenze. Tel 0039-55-283733, FAX 210915 Block reservations have been made at several Hotels of different category (*, **, ***, ****). The special Conference rates will be communicated in the next circular, in early 1994. Due to the long tourist season in Florence, it is recommended to make reservations prior April 30th 1994. PREREGISTRATION AND REGISTRATION. Registration is required for all partecipants to the Conference. A Conference Registration Form must be completed and sent, with the appropriate payment of $300 (students $150, members of the Societa' Chimica Italiana $250) not later than April 30th 1994. A $50 discount is given for preregistrations postmarked until January 31st 1994. Please send your registration form by regular mail or fax to: Societa' Chimica Italiana Viale Liegi 48c 00198 ROME ITALY FAX 0039-6-8548734 (Tel. 0039-6-8549691) Please confirm, as soon as possible, your pre-registration via e-mail to one of the addresses listed below: mealli@cacao.issecc.fi.cnr.it bianchin@cacao.issecc.fi.cnr.it peruz@cacao.issecc.fi.cnr.it FURTHER INFORMATION. Additional information including details of the programme will be sent to all who have notified their interest in the conference by writing to one of the chairmen, Dr. Claudio Bianchini or Dr. Carlo Mealli or to the Scientific Secretary of the Symposium. Dr. Maurizio Peruzzini: Postal Address: ISSECC-CNR Via J. Nardi 39 50132, Florence Italy Telephone: 0039-55-245990 or 2346653 Fax 0039-55-2478366 E-mail addresses: bianchin@cacao.issecc.fi.cnr.it --- mealli@cacao.issecc.fi.cnr.it -- peruz@cacao.issecc.fi.cnr.it -- _____________________________________________________________________________ REGISTRATION FORM INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects Form for REGISTRATION (not later than April 30 1994) and/or PRE-REGISTRATION (immediately) Mail, or Fax Registration to: Rita Bugliosi Societa' Chimica Italiana Viale Liegi 48c 00198 ROME ITALY FAX 06-8548734 E-mail Pre-Registration to: mealli@cacao.issecc.fi.cnr.it or peruz@cacao.issecc.fi.cnr.it name (as it will appear on the badge) Last:___________________________ First: _________________________ Organization (as it will appear on badge) _________________________________________ Mailing Address: _________________________ ____________________________________ ____________________________________ ____________ ____________________________________ City _____________________ Zip Code ______________State ________ Telephone Number: (____)___________ Fax Number: (___)____________ Electronic mail address: ________________________________________ I may be accompanied by _____ persons. Mode of payment. ____________________ I intend to submit a poster Yes ____ No ____ Abstracts must be received no later than April 30, 1994. ------------------------------------------------------------------------------ Dr. Carlo Mealli ISSECC, CNR Via J.NARDI 39, 50132 Firenze, ITALY e-mail: mealli@cacao.issecc.fi.cnr.it Tel. 0039-55-2346653 (243990) - Fax 2478366 - Home 4492709 From msrag@csv.warwick.ac.uk Sat Nov 13 07:26:18 1993 Received: from clover.csv.warwick.ac.uk for msrag@csv.warwick.ac.uk by www.ccl.net (8.6.1/930601.1506) id GAA17689; Sat, 13 Nov 1993 06:37:14 -0500 Date: Sat, 13 Nov 1993 11:37:10 GMT From: Dr D Buttar Message-Id: <19113.199311131137@clover.csv.warwick.ac.uk> Received: by clover.csv.warwick.ac.uk id AA19113; Sat, 13 Nov 1993 11:37:10 GMT To: chemistry@ccl.net Subject: Orbital Plotting Packages I just wanted to thank everyone who responded to my query about orbital plotting routines. A summary of the responses i received is given below. Thanks, David Buttar. Dear David: There is a collection of plotting routines written by Professor Bill Jorgensen at Yale University. The program is called PSI/88 and can plot orbitals for both MOPAC and GAUSSIAN "nn". The Makefile is set-up so that the executables can be created on many different platforms. I believe that the code is still available via anonymous ftp at the following address: rani.chem.yale.edu I have used these routines rather extensively and they are quite good. Sincerely, John Nash (john@cv1.chem.purdue.edu) You should take a look at the AVS Chemistry Viewer, now sold by my company, DASGroup. If you send me your mailing address I will get you some information. Doug Douglas A. Smith, Ph.D. President DASGroup voice: 419-537-2116 or 419-472-9160 fax: 419-537-4033 email: dsmith@uoft02.utoledo.edu mailing address: 3807 Elmhurst Road Toledo, OH 43613 Sure- Sybyl is a good (and expensive) graphical interface to many other programs, including mopac, g90, mm3. Virtually, Edward Wolpert --------------------------------------------------------------------- |wolpert@osti.slip.utk.edu | | |wolpert@neon.chem.utk.edu | (Sign on Doctor's Office Door...) | |wolpert@lead.chem.utk.edu | | |wolpert@utkux1.utk.edu | Dr. Godot's Office | |wolpert@utkvx.utk.edu | Be Back in Five | |wolpert@martha.utcc.utk.edu | minutes. | |wolpe... you get the picture | | -------------------------------------------------------------------- From jstewart@fujitsu.fai.com Thu Nov 11 16:03:15 1993 From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9311111602.AA07855@fujitsu.fai.com> To: msrag@csv.warwick.ac.uk Subject: Re: Orbital Plotting Packages Status: R The standard package DENSITY will draw M.O.s, total density, difference maps, etc, for a cross-section (not the 3-D surface) for systems calculated by MOPAC. DENSITY is available through QCPE. Jimmy From: cole@sail.labs.tek.com (Samuel Cole) Message-Id: <9311111606.AA06996@sail.labs.tek.com> To: msrag@csv.warwick.ac.uk Subject: Orbital Plots Cc: cole@sail.labs Status: R Dear Dr. Butter, The CAChe system is able to produce orbital surface plots from MOPAC, as well as extended Hueckel theory and ZINDO (an INDO program). CAChe runs on a Macintosh computer equipped with a coprocessor card. You may wish to contact our salesperson in the UK, Alan Day, at 628-486000 or 628-899239 for more information. Regards, Sam Cole Senior Chemist CAChe Scientific cole@sail.labs.tek.com (503)627-2308 From: Jeffrey J Gosper Message-Id: <13254.9311111619@molnir.brunel.ac.uk> Subject: Re: Orbital Plotting Packages To: msrag@csv.warwick.ac.uk (Dr D Buttar) > > I have been asked by a colleague if there are any graphic packages > that interface with mopac. Ideally a program that will plot the > orbitals produced by the mopac program. > Any information on such packages would be much appreciated. > > Many Thanks, > David Buttar. > We use ChemX (ChemQM) which interfaces to denpot (QCPE) this generates a wire mesh of orbitalis. If you come up with others please summaries to the net or mail me directly. > > Dear David, The following package could easily be adapted to plot the mo's. Either the formats for the basis sets and mos could be converted to be consistent with this program, or the input subroutine to this program could be directly altered to read your files. You will see that this program is on an ftp site, but I have not yet generally announced it. You are welcome to it if it helps your needs. Dennis %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% PROGRAM MOPLOT2 FOR ORBITAL AND DENSITY PLOTS FROM LINEAR COMBINATIONS OF SLATER OR GAUSSIAN TYPE ORBITALS Version 2.0 June 1993 Author: Dennis L. Lichtenberger Department of Chemistry University of Arizona Tucson, Arizona 85721 email: dlichten@ccit.arizona.edu Program MOPLOT2 is extremely flexible in providing different methods for calculating and displaying the spatial distributions of orbital wavefunctions that are expressed in terms of linear combinations of Slater or Gaussian type basis functions. Although a large number of options are offered by this program, the input required for a single specific display is actually quite small. The purpose is to obtain displays that are suitbable for publication. The program provides the following output: ASCII displays of contours in planes and three-dimensional grids; contour line drawings of planes; surface projections of planes; three-dimensional surface plots; and three-dimensional grid values for display by other programs, such as PSI88. The program is actually a collection of programs written in fortran, all of which execute on SGI, CONVEX, and VAX computers. The line drawings may be in HPGL, Tektronix, or VGA formats. The HPGL formats can be converted to a variety of other formats, including postscript. The routine for Slater wavefunction input is presently consistent with the Fenske-Hall (version 5.1) format. The Gaussian functions are cartesian. Other wavefunctions may be converted to these formats, or the routines SFCALC and GFCALC may be altered for convenience. The only limitation at the present time is the lack of f orbitals, which will be added when a need develops. -------------- How to retrieve MOPLOT2 ---------- MOPLOT2 is available from the archives of Computational Chemistry List on anonymous ftp on www.ccl.net [128.146.36.48] in the directory: /pub/chemistry/moplot2 If you are on the UNIX machine, it is easiest to retrieve the compressed tar archive as: % ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: Your_email_address ftp> cd /pub/chemistry/moplot2 ftp> binary ftp> get moplot2.tar.Z ftp> quit Then, execute command: zcat moplot2.tar.Z | tar xvof - which will unpack the archive and restore directories and files. The total size is about 6.5 Mbyte. If you do not use UNIX and do not have tar and uncompress utilities, you can retrieve files individualy. They are located under /pub/chemistry/moplot2/moplot2 directory. Received: from localhost for djh@ccl.net by xipe.ccl.net (8.6.1/920428.1525) id LAA00266; Thu, 11 Nov 1993 11:46:45 -0500 Date: Thu, 11 Nov 1993 11:46:45 -0500 Message-Id: <199311111646.LAA00266@xipe.ccl.net> To: msrag@csv.warwick.ac.uk Subject: Re: Orbital Plotting Packages Status: R My apologies if I'm the Nth person to suggest this, but you might try XMol from the Minnesota Supercomputer Ceter. From the README file for XMol: XMol is available for DECstation, Silicon Graphics IRIS-4D, SPARCstation, and Sun-3 architectures. We are currently assessing the prospect of an RS/6000 version of XMol. MSCI is making this release of XMol publicly available to anyone through internet ftp access. HOW TO GET XMOL VERSION 1.3.1 Make a directory to contain the XMol files, and 'cd' into that directory. Perform an 'ftp' to 'ftp.msc.edu'. Enter 'anonymous' as username. Enter your e-mail address as password (eg., user@school.edu). Enter the following commands at the ftp prompt: cd pub/xmol binary mget README xmol.tar xmol.arch ---- quit ...where "arch" is the architecture type of your machine: mips, sgi, sun3, or sun4. -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby) From: jxh@ibm12.biosym.com (Joerg Hill) Message-Id: <9311111643.AA16814@ibm12.biosym.com> To: msrag@csv.warwick.ac.uk Subject: Orbital Plotting Status: R The graphical user interface from Biosym, called Insight II, provides the desired capabilities. It can generate orbital plottings from data produced by mopac. Joerg-R. Hill From: "JEREMY WALTON" Subject: MOPAC plotting program To: "msrag" Status: R Hi David, I saw your enquiry about the above on the comp chem mailing list. IRIS Explorer is a visualisation package for Unix workstations that can be used to (among other things) display MOPAC plot files, as well as molecular configurations. I can give you more info about its availability and features if you're interested. Cheers, Jeremy Jeremy Walton, NAG Ltd, Oxford UK From: "Cory C. Pye" Message-Id: <9311111702.AA08057@riemann.math.mun.ca> To: msrag@csv.warwick.ac.uk Subject: Orbital Plotting Packages Status: R I posted a similar inquiry several months ago. What follows is a summary that was posted to the list. Subject: Plotting ab initio molecular orbitals Here is a summary of responses as promised. **********************Original Inquiry - Me****************************** Hello fellow netters, I am looking for a program which can plot molecular orbitals, given a geometry, basis set, and final SCF coefficients. My requirements are 1) Preferably SGI Indigo with output to either the screen or printer (postscript, dvi). Alternatives: VAX 4500, Apollo DN10000, (VIC-20 :-)) 2) Ability to use any basis set given to it. (Not absolutely necessary) 3) Ability to use any atom defined within the basis set. (necessary) 4) Hopefully, public domain or shareware (I'm a grad student => $ = 0) 5) Easy to install. 6) Ab initio data (DFT & semiemp. would be an interesting bonus) 7) geometry: Cartesian or z-matrix(preferred) I am thinking along the lines of the program PSI/88 which I have found very useful. The code, however is heavily optimized and probably difficult to extend to arbitrary bases and atoms. It can handle atoms H-Ar and bases STO-3G, 3-21G, 6-31G with and without diffuse and polarization functions. I have used this on a VAX 4500. There is a program xpsi of which I am aware (basically the above with application of f2c and using PEX libraries) if I am not mistaken. Alternatively, somebody could tell me the status of PEX on the SGI, and if free, an ftp site where one could obtain this. This of course does not solve my problem of wishing to print molecules with atoms larger than Ar. I suspect that there may be some Explorer modules or some extension of programs like xmol which may be able to do this. Remember, free is the key word. I do not want to envision the idea of writing it myself, except as a last resort, since I program in OSIPE-Fortran ('Fortran++') and I would probably have to learn C (C++) to take advantage of the full capabilities of X/Motif, GL, or PEX. Please send replies to cory@riemann.math.mun.ca (as in header) or if this fails try cory@kean.ucs.mun.ca cory@morgan.ucs,mun.ca cory@zeus.chem.mun.ca cory@bohr.chem.mun.ca I will try to post a summary. *************************Responses to my query*********************** In no particular order: (with some minor editing) Note: I have used <> to insert my comments. EXPLORER --------------------------------------------------------------------- From: jjv5@retina.chem.psu.edu (Jim Vincent) (Dr. ?) Omer Casher has developed Explorer modules for doing lots of stuff with Gaussian and Mopac output. He said he will probably be putting them in the public domain. Details will be posted to comp.graphics.explorer in about two weeks. He will be showing the modules at SIGGRAPH in California. You might want to just check in on that group in a while. I will be gettin the modules as soon as they become available. If you like I can tell you more about what they do after I use them a little. Jim Vincent jjv5@retina.chem.psu.edu SciAn --------------------------------------------------------------------- From: vazquez@iqm.unicamp.br (Pedro A M Vazquez) Hello: Take a look the SciAn package from fsu. I'm sending to you the README file from where you can get more info. guada@iqm.unicamp.br has done some little programs to interface SciAn to mopac and g92 outputs. Regards Pedro [ README file from SciAn deleted:] Some highlights kept: SciAn currently runs on two platforms: 1) Silicon Graphics 4D workstations 2) IBM RISC/System 6000 workstations SciAn will run only on IBM RISC/System 6000 workstations that have 3-D graphics accelerators that provide GL compatibility. SciAn also requires a Z-buffer. If you would like to obtain SciAn, please send electronic mail to scian-info@scri.fsu.edu, if you haven't already done so. You can also request to be put on the SciAn mailing list, which will keep you informed of updates. SciAn is normally distributed via anonymous ftp from ftp.scri.fsu.edu. If you do not have access to anonymous ftp, send us mail, and we'll try to figure out some other way to get you the program. It is much easier to get the program through ftp, however, and it's certainly easier to get updates that way. The SciAn program and documentation are located in the SciAn subdirectory of the pub directory. To get into that directory, enter cd pub/SciAn In that directory, you will find a README file (which is this document ) and several subdirectories. The release subdirectory contains the release versions of SciAn. Obtaining SciAn from this directory is described in section 3.2. (stuff deleted) The documentation subdirectory contains documentation for SciAn. Obtaining and printing it is described in section 3.3. In the "release" subdirectory (enter cd release to get to the directory) you will find several files. They will all have names of the form scianXXX.tar.Z, where XXX is the version number of SciAn. For example, the file scian060.tar.Z contains SciAn version 0.60. PLTORB ----------------------------------------------------------------------- From: "System Manager, and VAX Gopher" You didn't specify which package you're using to obtain the input for the plotting program, but there is a package PLTORB that is distributed with GAMESS that may do what you want. It can be used with GaussianXX output, providing you can get Gaussian to choke out the data in an ascii format. GAMESS will punch an input deck for it. The program only does Contour plots, not 3d. I've read the code in PSI/88, and while I haven't taken action on it yet (I too am a grad student, and have a minimal amount of time to spend on side projects at this point), the code seems easy to extend to arbitrary bases. The simplest action would be to add code for the specific basis sets you're using. Finally, QCPE has some older programs that may be modifiable, in the sense that if you write a new graphics interface to them, the core plotting routines are already present. -fred MOPLOT 2.0 ----------------------------------------------------------------------- Message 1: From: DLICHTEN@CCIT.ARIZONA.EDU I have developed a series of programs that come very close to your request. They allow virtually any Gaussian or Slater basis set and any vector coefficients, with alterations of the density matrix, etc. if you so desire. The original program MOPLOT was written in 1970 and only allowed single plane plots. This program has been available from QCPE for many years. The new MOPLOT version 2.0 does three dimensional grids as well. The output can be sent through the plotting routines of PSI88 if desired, or plotted with routines that are provided. Right now the graphics is a choice of hewlett-packard, tectronix or VGA for the PC. It is easy to incorporate other graphics. All the programs are in fortran 77 and run on both unix and vax systems without alteration. The disadvantage is that the code is probably not designed for ease of use with your wavefunctions, and you may want to alter the Gaussian subroutine to read in your wavefunctions more easily. I would be interested in having other users extend the code for their applications. If you are interested I will make the code available on a FTP site. Dennis L. Lichtenberger Professor of Chemistry Department of Chemistry University of Arizona Tucson, AZ 85721 unnamed -------------------------------------------------------------------------- From: "Terry R. Coley" I have something that will do this. It runs on a Silicon graphics and creates output suitable for viewing in AVS. It is currently difficult to install and maintain, however. I am in the process of cleaning it up. In a few months I will make it freely available. Check with me after a few months if you are still interested and I'll give you a status update. - Terry | Parallelograms terry@wag.caltech.edu 818-395-2723 | PO Box AA Caltech, M/S 139-74 | Pasadena, CA 91102 Pasadena, CA 91125 | 818-577-5515 Voice/FAX ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ In addition, I received a couple of requests. If I have omitted anyboby, then please e-mail and I will add your suggestions to this file and repost in a few weeks. At this point I would like to thank everybody who responded. I am in the process of obtaining some of the software. I will share with anybody my experiences with the application of the software to problems in the 'real' world, via private e-mail. If enough are interested, I may present a critical review of software if the respective authors allow this. (Provided I have time, of course) -Cory Pye Message 7: >From modrego%cc.unizar.es@garfield.cs.mun.ca Thu Aug 12 10:28 GMT 1993 X400-Received: by mta iris-dcp in /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Thu, 12 Aug 1993 12:29:10 UTC+0200 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Thu, 12 Aug 1993 12:29:00 UTC+0100 Date: Thu, 12 Aug 1993 09:59:00 -0230 From: Javier Modrego Subject: Plottin M.O.'s To: cory@riemann.math.mun.ca Content-Identifier: 552 Content-Transfer-Encoding: 7BIT Conversion: Prohibited X400-Content-Type: P2-1984 (2) X400-Mts-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;930812122900] X400-Originator: modrego@cc.unizar.es X400-Recipients: non-disclosure:; In the summary about your recent question on Plotting MO's somebody pointed out that it should be easy to include more basis sets in PSI88. In fact this is no necesary, at least if you use Gaussian-XX. You can request a Cube=orbitals calculation, then you can feed the data (after reformating the output) into the second part of PSI88 (PSICON) which reads a cube of data in order to construct the plotting. Gaussian can calculate the value of the wavefunction in an arbitrary grid of points, but PSI, as it is, only can read an orthogonal grid with the same number of points in each direction. I think this is the only restriction.If you only use one program you can modify the READ's in psicon to make it able to read the data from Gaussian directly. ****************************************************************************** Javier Modrego Department of Inorganic Chemistry Facultad de Ciencias University of Zaragoza 50071 Zaragoza SPAIN E-mail: modrego@cc.unizar.es ****************************************************************************** -Cory From: Rainer Koch Message-Id: <9311111937.AA18366@derioc1.organik.uni-erlangen.de> Subject: Re: Orbital Plotting Packages To: msrag@csv.warwick.ac.uk (Dr D Buttar) Date: Thu, 11 Nov 93 20:37:09 MET Dear Dr. Buttar one of the best programs for your friend's purpose is PSI88. It should be available from QCPE, for the new PC version you may want to contact also QCPE or Bernd Wiedel (wiedel@organik.uni-erlangen.de) who has done the portation. Hope this will be of some help. Rainer Koch ****************************************************************************** * Rainer Koch * * Institut fuer Organische Chemie * * Universitaet Erlangen-Nuernberg * * Henkestr. 42 * * 91054 Erlangen * * Germany * * * * E-mail: koch@organik.uni-erlangen.de * * Fax: 0049/0-9131-85-6864 * ****************************************************************************** From: Chris Waller Subject: mopac plots To: msrag@csv.warwick.ac.uk Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: R I am aware of two packages capable of producing MO plots: (1) SYBYL (Tripos) has a very nice (transparent) interface to MOPAC. The orbitals may be viewed as wire mesh or MolCad (opaque or transparent) surfaces. (2) AVS (marketed by Molecular Simulations as ChemViewer) also produces very nice graphical representations of molecular orbitals from MOPAC (and practically any other package). The interface is not so transparent as SYBYL's. Chris L. Waller, Ph.D. Center for Molecular Design Washington University in St. Louis waller@wucmd.wustl.edu From: henk@qsar.ritox.dgk.ruu.nl To: msrag@csv.warwick.ac.uk Message-Id: <009756C7.4C0F2290.12095@qsar.ritox.dgk.ruu.nl> Subject: RE: Orbital Plotting Packages Status: R Dr D Buttar writes: > > I have been asked by a colleague if there are any graphic packages >that interface with mopac. Ideally a program that will plot the >orbitals produced by the mopac program. > Any information on such packages would be much appreciated. MOLDEN, available from QCPE, or from its author, Gijs Schaftenaar (schaft@camms1.caos.kun.nl), while not publicly advertised as such, has the capability to display MOPAC generated density 'maps', including orbitals. It was originally written to do this for GAUSSIAN or GAMESS output, but given one trick, can handle MOPAC output as well. Hope this helps ============================================================================== | Henk Verhaar | e-mail: henk@qsar.ritox.dgk.ruu.nl | | Research Institute of Toxicology | | | Environmental Toxicology Section | phone: +31 30 535338 | | Utrecht University, the Netherlands | fax: +31 30 535077 | ==============================================================================