From bryan ^at^ chem.columbia.edu Thu Sep 29 17:11:11 1994 Received: from cucbs.chem.columbia.edu for bryan (- at -) chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id QAA25614; Thu, 29 Sep 1994 16:15:00 -0400 Received: by cucbs.chem.columbia.edu id AA29665 (5.65c/IDA-1.4.4 for chemistry -8 at 8- ccl.net); Thu, 29 Sep 1994 16:12:12 -0400 Date: Thu, 29 Sep 1994 16:12:12 -0400 From: netraM nayrB Message-Id: <199409292012.AA29665 at.at cucbs.chem.columbia.edu> To: chemistry -AatT- ccl.net, CMKD344 -AatT- utxvms.cc.utexas.edu, CHMORA -AatT- sn01.sncc.lsu.edu, pvarnai.,at,.lamar.colostate.edu, SATYAM.,at,.vms.cis.pitt.edu, suter;at;physik.unizh.ch, markus;at;physchem.kth.se, davide.,at,.stinch0.csmtbo.mi.cnr.it, lwalsh.,at,.aries.scs.uiuc.edu, Jeffrey.Gosper.,at,.brunel.ac.uk Subject: found MO vis. program(s) Recently I asked for a particular Molecular Orbital visualization program and any other free, ftp'able MO vis. programs. I got several very useful replies which I have encluded below. I took the liberty of modifying the replies if the information was a little out of date (like version numbers and ftp site address which have changed). I have ftp'd MOLDEN and MOPLOT2 so I know they are there but I have not had an opportunity to use them enough to list their relative merits. Thanks to all who replied, Bryan ******************************************************************** From pvarnai \\at// lamar.colostate.edu. I changed the MOLDEN version number below from 2.3 to 2.4. The manual describes this program as "a package for displaying molecular density. It is tuned to the Ab Initio packages GAMESS (the European version maintained by M.F. Guest et al, not the American version maintained by M.W. Schmidt et al) and GAUSSIAN. It can read all the information it needs from a GAMESS or GAUSSIAN outputfile." It runs on many Unix platforms. ******************************************************************** A program which can be of your interest: name: MOLDEN and here is what you need to do: ftp camms1.caos.kun.nl # or ftp 131.174.82.237 Name: anonymous Password: login_name_or_your_local_machine ftp> cd pub/molden ftp> binary ftp> get molden2.4.tar ftp> quit tar -xvf molden2.4.tar cd molden2.4 ******************************************************************** From davide[ AT ]stinch0.csmtbo.mi.cnr.it (author of CACAO), who apparently emailed the author of the program MOPLOT2, Dr. Lichtenberger. Here I modified David's reply by changing the ftp site and the directory where the program is to reflect what is apparently its new home. ******************************************************************** MOPLOT 2.0 ----------------------------------------------------------------------- Message 1: From: DLICHTEN ( ( at ) ) 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 #*at*# 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 [128.146.36.5] in the directory: /pub/chemistry/software/SOURCES/FORTRAN/moplot2 If you are on the UNIX machine, it is easiest to retrieve the compressed tar archive as: % ftp www.ccl.net (or ftp 128.146.36.5) Login: anonymous Password: Your_email_address ftp> cd /pub/chemistry/software/SOURCES/FORTRAN/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/software/SOURCES/FORTRAN/moplot2/moplot2 directory. ******************************************************************** From Jeffrey.Gosper ( ( at ) ) brunel.ac.uk ******************************************************************** I'll summarize Jeffrey's response by saying that he (and others) are trying to get an explorer module working which takes MOPAC output and visualizes an orbital. He says this module is freely available from the net and says to find it, "do an archie search for mopac and the modules called mopac_view or something like that." They also use ChemX which is commercial software.