From i1s@email.psu.edu Tue Jan 20 10:16:15 1998 Received: from f03n03.cac.psu.edu for i1s@email.psu.edu by www.ccl.net (8.8.3/950822.1) id JAA08699; Tue, 20 Jan 1998 09:17:33 -0500 (EST) Received: from [146.186.73.41] (I1S.OZ.PSU.EDU [146.186.73.41]) by f03n03.cac.psu.edu (8.8.7/8.6.12) with SMTP id JAA47524 for ; Tue, 20 Jan 1998 09:02:58 -0500 Message-Id: <199801201402.JAA47524@f03n03.cac.psu.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 20 Jan 1998 11:08:06 -0400 To: chemistry@www.ccl.net From: i1s@psu.edu (Inge Schuster) Subject: Conversion of X-ray stuctures to Gaussian input Here are the summaries of replies to my question "is there a program that can take fractional coordinates and cell dimensions , X-ray data, and convert these to input for Gaussian94 or to graphics in Gaussview?" "Try Molden at www.caos.kun.nl/~schaft/molden/molden.html." From S. Bennett, sbennett@wotan.duch.udel.edu "There is nothing in Gaussview or Gaussian94 to handle fractional coordinates to create G94 input." From D. Fox, help@gaussian.com "Molden can convert some crystallographic file formats to gaussian input ( z-matrix). Molden is a Unix/Xwindows program. The csd FDAT file format is supported, and MSF,MOL2 with CRYSTAL information. I am just finishing support for the SHELX format ( if you want this last format let me know). ftp ftp.caos.kun.nl Name: anonymous Password: your-name ftp> binary ftp> cd /pub/molgraph/molden ftp> get molden3.3beta.tar.z ftp> quit uncompress molden3.3beta.tar.z tar -xvf molden3.3beta.tar cd molden3.3 vi makefile # activate your platform, deactivate silicon graphics make ./molden test/test.fdat (the cell icon lets you do a lot of extra things with cells). Click on "write", and select "Z-mat Gaussian") From Gijs Schaftenaar URL:http://www.caos.kun.nl/staff/schaft.html From s.hogg@ic.ac.uk Tue Jan 20 12:16:19 1998 Received: from romeo.ic.ac.uk for s.hogg@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id MAA09588; Tue, 20 Jan 1998 12:03:04 -0500 (EST) From: Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 1.62 #1) id 0xuh4G-00004e-00; Tue, 20 Jan 1998 17:02:28 +0000 Received: from mtcmsa.mt.ic.ac.uk (root@mtcmsag1.mt.ic.ac.uk [155.198.96.22]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id RAA16943 for ; Tue, 20 Jan 1998 17:01:56 GMT Received: from mtcsg.mt.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA22292; Tue, 20 Jan 1998 17:01:52 GMT Message-Id: <28401.9801201701@mtcsg.mt.ic.ac.uk> Subject: Hyperchem, gOpenMol, MolMol, VMD To: chemistry@www.ccl.net Date: Tue, 20 Jan 1998 17:01:50 +0000 (GMT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit In the packages VMD, gOpenMol and MolMol, there is the opportunity to read in Gaussian output files, and plot the data 'nicely.' However, does anyone know if it is possible to get the same data from Hyperchem files (orbitals, electrostatics, etc.) I don't want to translate the structure data (so I don't need babel), but I want the electronic / orbital data. (and if anyone has the same info for MSI WebLabViewer) -- Simon Hogg Imperial College, London, UK