From chemistry-request \\at// server.ccl.net Thu Jul 6 05:02:30 2000 Received: from vytautas.vdu.lt (mail %-% at %-% vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA04214 for ; Thu, 6 Jul 2000 05:01:40 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp for chemistry "-at-" ccl.net id 13A7V2-0005Dm-00; Thu, 06 Jul 2000 10:59:12 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id KAA10858 for ; Thu, 6 Jul 2000 10:59:12 +0200 (GMT) Message-ID: <3964C8D9.8A6282F5 ":at:" vaidila.vdu.lt> Date: Thu, 06 Jul 2000 10:58:49 -0700 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 CC: chemistry -x- at -x- ccl.net Subject: SUMMURY: G94 Cube file References: <200007050652.IAA03759 /at\wacx73.chemie.uni-wuerzburg.de> <3963A64B.3F25AC8A /at\vaidila.vdu.lt> <001c01bfe6fe$9f1b2060$5363e683 /at\thchem.siu.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCLers, Thank you all, who repyed so quickly. gOpenMol was the most mention free software for visualisation of Cube files. Here is all answers: ************************************************ Tapas Kar wrote: > Chem3D can read and draw nice picture of MOs, densities etc. > __________________________________ > Tapas Kar > Department of Chemistry > 1245 Lincoln Dr #146F > Southern Illinois University > Carbondale, IL 62901-4409 > > Tel: 618-453-6485 (Office)/6433(Lab) > Fax:618-453-6408 > > Email: tapaskar _-at-_)siu.edu > tapas*- at -*risky3.thchem.siu.edu *********************************************** You can see GOPENMOL package at http://www.csc.fi/~laaksone/gopenmol/gopenmol.html Andrea Giovanni Alparone PhD Universita di Catania Dipartimento di Scienze C *********************************************** The next version of MOLEKEL http://igc.ethz.ch/molekel/ will be able to visualize gaussian cube files. The new release will be based on OpenGL and not IRIX GL anymore, those will be much more flexible according platforms. The release is planed for this fall. Stefan -- Dr. Stefan Portmann Laboratory of Physical Chemistry ETH-Zurich Universitaetsstr. 65 CH-8092 Zurich Switzerland Phone: +41 (0) 1 632 57 82 Fax: +41 (0) 1 632 16 15 e-mail: portmann # - at - # igc.phys.chem.ethz.ch WWW: http://igc.ethz.ch/portmann *********************************************** ou can read and visualise this data for example with molden, gaussview, gOpenMol. I prefer gOpenMol. Have a look at http://www.gaussian.com/00000430.htm and http://www.csc.fi/~laaksone/gopenmol/gopenmol.html and http://www.caos.kun.nl/~schaft/molden/molden.html Stefan Konietzny Dipl.-Chem. Heinrich-Heine-Universit?t D?sseldorf Institut f?r Anorganische Chemie und Strukturchemie II Conference Software Address Default *********************************************** hello you can use OpenDX (www.opendx.org), the cube files generated by g94 are easily adapted to DX format, this is a .dx data file , the `#' commented lines are those on the original g94 cube file. #SCF Total Density # 8 -6.658018 -6.512752 -6.658017 # 86 0.190134 0.000000 0.000000 # 70 0.000000 0.190134 0.000000 # 86 0.000000 0.000000 0.190134 # 6 6.000000 0.000000 0.000000 0.000000 # 6 6.000000 0.000000 0.000000 2.813980 # 6 6.000000 2.813980 0.000000 2.813980 # 6 6.000000 2.813980 0.000000 0.000001 # 8 8.000000 -1.687280 0.000000 -1.687281 # 8 8.000000 -1.687282 0.000000 4.501260 # 8 8.000000 4.501261 0.000000 4.501261 # 8 8.000000 4.501260 0.000000 -1.687282 object 0 class gridpositions counts 86 70 86 origin -6.658018 -6.512752 -6.658017 delta 0.190134 0.000000 0.000000 delta 0.000000 0.190134 0.000000 delta 0.000000 0.000000 0.190134 object 1 class gridconnections counts 86 70 86 #attribute "element type" string "cubes" attribute "ref" string "positions" object 2 class array type float rank 0 items 517720 data follows 1.65385E-08 2.05079E-08 2.53339E-08 3.11707E-08 3.81895E-08 4.65774E-08 [...517720 cube data points...] attribute "dep" string "positions" object "density" class field component "positions" value 0 component "connections" value 1 component "data" value 2 end *********************************************** The program Molden can visualize Gaussian Cube files. have a look at URL: http://www.cmbi.kun.nl/~schaft/molden/mapped.html It discusses how to create an isodensity surface colorcoded with the electrostatic potential. It also explains how to generate the gaussian cube files and how to use them with molden. Molden can render the outcome as postscript, vrml, povray and OpenGL (you need the molden helper program moldenogl for that: http://www.cmbi.kun.nl/~schaft/molden/opengl.html For more information have a look at the Molden Home Page: http://www.cmbi.kun.nl/~schaft/molden/molden.html You can download the software at our anonymous ftp site: ftp.cmbi.kun.nl, /pub/molgraph/molden/molden3.6.tar.Z Best Regards, Gijs Schaftenaar Author of Molden *********************************************** Dear Arturas, There is at least a solution at no cost: GOpenMol. This software is freely available at the following address: http://laaksonen.csc.fi/gopenmol/gopenmol.html It works under MS Windows 95/98/NT, and offers many possibilities, apart from the nice visualization of Gaussian cube files (through conversion to the corresponding .plt files, which is accomplished from one of the menu options) Of course, there are also commercial possibilities. Apart from GaussView, the graphical interface to Gaussian, from Gaussian Inc., the last versions of Chem3D, from Cambridge Software, are able to read directly Gaussian cube files, leading to nice representations of MOs, Electrostatic Potentials, Total Densities, Spin densities, etc. Regards, Jose I. Garcia ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. Jose Ignacio Garcia-Laureiro Depto. Quimica Organica. Instituto de Ciencia de Materiales de Aragon Facultad de Ciencias (edificio D). Universidad de Zaragoza-CSIC c/ Pedro Cerbuna, 12. E-50009 Zaragoza (Spain) Phone: +34 976762271 e-mail: jig ^at^ posta.unizar.es Fax: +34 976762077 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *********************************************** The gOpenMol-package is one free and good option for drawing the 3D isosurfaces (and a lot more) from gaussian cube files. The program is available for most platforms. See http://www.csc.fi/~laaksone/gopenmol/gopenmol.html Cheers, Atte atte.sillanpaa ^at^ oulu.fi +358 (0)8 553 1681 (work), KE 368 Dept. of Physical Chemistry +358 (0)40 592 7369 (gsm) Po-BOX 3000 FIN-90014 University of Oulu FINLAND | Entropy requires no maintenance. | *********************************************** There is extensive discussion of the format of the Cubes generated by G94 in the G94 User's Reference starting on page 54 along with skeleton Fortran code to read one. There are a number of programs which can read this GaussViewW, PCModel and Chem3D under Windows. GaussView under Unix and Cerius 2 may still have this capability. You can also read these in a number of generic isodensity codes by modifying the header information. Check our Web site www.gaussian.com under the applications showcase and the details for a number of options are discussed. -- Douglas J. Fox Director of Technical Support help[ AT ]gaussian.com *********************************************** Have a nice day A.Ziemys