From chemistry-request@www.ccl.net Tue Aug 11 17:51:40 1998 Received: from chad.scs.uiuc.edu (chad.scs.uiuc.edu [130.126.224.241]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA26228 Tue, 11 Aug 1998 17:51:39 -0400 (EDT) Received: from localhost (godbout@localhost) by chad.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id QAA17170; Tue, 11 Aug 1998 16:38:27 -0500 (CDT) Date: Tue, 11 Aug 1998 16:38:27 -0500 (CDT) From: Nathalie Godbout To: chemistry@www.ccl.net cc: "Prof. Eric Oldfield" Subject: G94 cube file units and Cerius2 Message-ID: Dear computational chemists, I have a question concerning electron density surfaces calculated with G94 (cube=density), the use of Cerius2 to display these surfaces and units. According to the cube file I have calculated, the density values range from 0 to 27 electrons/bohr^3 (I think). When I use the Gaussian interface in Cerius2 to display the surface, the property range displayed is 0 to 182. Using the conversion factor between electrons/bohr^3 and electrons/angstrom^3 (6.75), I get the the property range displayed in Cerius2. To make sure this was correct, I created a 3X3X3 cube with only one non-zero value, namely 1.0. When I display this cube in Cerius2, I expected the property to range from 0 to 6.75 e/A^3. I get that the range is 0 to 1.0. Further, I am able to display electron density values between 0.0 and 1.0. Are the values in the cube file multiplied by a conversion factor or are values extra/intrapolated? I have also the same question for the electrostatic potential for which there is also a difference the cube file values and the displayed values. I will summarize. Thank you for your help. Nathalie -------------------------------------------- | Nathalie Godbout | | University of Illinois at Urbana-Champaign | | 600 S. Goodwin Av. Box 23.6 | | Urbana, IL 61801 | --------------------------------------------