CCL: Is there a good program to calculate ellipticity profiles?

 Sent to CCL by: "Tian  Lu" [sobereva%x%sina.com]
 Dear Italo,
 You can use Multiwfn (http://multiwfn.codeplex.com) to do this. Below is a simple
 example, we calculate and plot ellipicity of electron density along bond path of
 C-F in C2H5F.
 After extract Multiwfn package, first open settings.ini file and change
 "iuserfunc" parameter to 30 (The 30th user-defined function
 corresponds to electron density ellipicity, see Section 2.7 of the manual for
 detail).
 Then boot up Multiwfn and input below commands:
 examples\c2h5f.wfn
 2   // Topology analysis
 2   // Search NCP from nuclear positions
 3   // Search BCP from midpoint of atom pairs
 8   // Generate bond path
 0   // Enter GUI window to visualize result
 In the GUI window, by using "Atom labels" and "Path labels"
 widgets at right side, we find paths 9 and 10 collectively correspond to the
 bond path of C-F. Clicking "RETURN" to close the window, and input
 -5
 7   // Calculate specific real space funtion along a path
 9,10  // The index of the paths
 100   // User-defined function, which corresponds to ellipicity of electron
 density currently
 The curve of electron density ellipicity along the C-F bond path immediately
 shows on the screen, the dash line denotes the position of BCP. At the same
 time, the raw data of the curve are shown on the command-line window and you may
 copy them out.
 For more information about the topology analysis module of Multiwfn you can
 consult Section 3.14 of the manual and the examples in Section 4.2.
 PS: By using main functions 3 and 4 of Multiwfn, the electron density ellipicity
 can also be easily plotted in a line or in a plane.
 Best wishes,
 Tian Lu
 Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China
 mailto: sobereva(_)sina.com
 ----- Original Message -----
 > From: "Italo Anjos italocurvelo/./gmail.com"
 <owner-chemistry(_)ccl.net>
 To: "Lu, Tian " <sobereva(_)sina.com>
 Subject: CCL: Is there a good program to calculate ellipticity profiles?
 Date: 2014-07-03 00:43
 Hi all,
 I've been running some QTAIM calculations and I would like to calculate
 ellipticity profiles along bond paths. Does anyone know a software which can
 perform such calculations?
 I usually make use of AIMAll package but the software seems unable to calculate
 ellipticity profiles.
 I appreciate any help.
 With regards,
 Italo