From jkl- at -ccl.net Fri Aug 11 03:41:06 1995 Received: from bedrock.ccl.net for jkl ^%at%^ ccl.net by www.ccl.net (8.6.10/950810.1506) id DAA15329; Fri, 11 Aug 1995 03:33:51 -0400 Received: from www.ccl.net for laaksone \\at// csc.fi by bedrock.ccl.net (8.6.10/930601.1506) id DAA20965; Fri, 11 Aug 1995 03:33:50 -0400 Received: from finsun.csc.fi for laaksone "-at-" csc.fi by www.ccl.net (8.6.10/950810.1506) id DAA15325; Fri, 11 Aug 1995 03:33:48 -0400 Received: (from laaksone- at -localhost) by finsun.csc.fi (8.6.9/8.6.9+CSC-2.0) id KAA14607; Fri, 11 Aug 1995 10:33:47 +0300 Content-Transfer-Encoding: 8bit Date: Fri, 11 Aug 1995 10:33:46 +0300 (EET DST) From: Leif Laaksonen Subject: The "cube" keyword in Gaussian To: chemistry _-at-_)ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I'm very sorry I'm pestering the whole list with my question but it looks as if I don't have any other alternative. We have a lot of customers who are using the GaussianXX program but we don't have too many tools for displaying the various properties GaussianXX produces. I want to plot the various properties produced by the "cube" keyword. Can anybody tell me why the reported atomic coordinates in the (formatted) checkpoint file differ from those in the (formatted) "cube" file? I don't see any reason why the molecule should be rotated before the density calculation?! I used the test example test257.com with the addition of "FormCheck=OptCart" to produce the checkpoint file. The atomic coordinates reported from the checkpoint file are: -1.26497203E+00 -7.44200832E-17 3.46449765E-01 -1.26497203E+00 -7.44200832E-17 2.16058671E+00 1.26497203E+00 7.44200832E-17 -5.48020537E-01 and the atomic coordinates reported from the "cube" file: 0.095021 1.308110 0.000000 -1.615363 1.912823 0.000000 0.095021 -1.375301 0.000000 Regards, -leif laaksonen Ps. If anybody has a more accurate manual about the various file formats GaussinXX is using, please let me know from where you have got it. The current User's reference manual is not too helpful if one wants to interface a program with the GaussianXX output. ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen $#at#$ csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- Tried to save the trees. Bought a plastic bag. The bottom fell out. It was a piece of crap. N. Young -------------------------------------------------------------------