CCL:G: critical points and Density

 Sent to CCL by: "Rzepa, Henry" [h.rzepa*|*imperial.ac.uk]
 >Sent to CCL by: "miguel k  escobedo" [kmiguelescobedo*|*yahoo.com]
 >Hey CCLers,
 >
 >I need to calculate the density and critical points, can someone give me an
 example of how to calculate these properties in gaussian.
 >
 The  Gaussian code is old, and not maintained (this may still be the case in
 Gaussian 09). Instead, use eg http://aim.tkgristmill.com/  (AIMALL)  or the commercial http://www.aim2000.de/
 The former is largely text only, the latter more GUI/Visual.  They mostly give
 the same results (but not always, for reasons too complex to note here).
 Miroslav Kohout  has also written a program called DGrid, now at V 4.4 which
 also does  ELF  as well as  rho(r) density analysis (again command line, not GUI
 driven).
 Finally, Paul Popelier has written  Morphy; http://morphy.mib.man.ac.uk/ for which a small charge is
 levied and Bernard Silvi  offers Topmod (http://www.lct.jussieu.fr/pagesperso/silvi/clark.html)
 although this has to be compiled first (i.e. no binaries).
 These programs take either a .wfn file (Gaussian keyword output=wfn)  or the
 fchk file. One issue with all these programs (I have not tried  Morphy in this
 context) is that none run in  parallel mode, and for larger systems  (say >
 300 basis functions) they can be  VERY slow  (> 24  hours). From my point of
 view, a parallelized version running on eg  8-core systems would be a real
 breakthrough, enabling larger molecules to be analyzed.
 --
 Henry Rzepa.
 +44 (020) 7594 5774 (Voice); http://www.ch.ic.ac.uk/rzepa/rzepa.xrdf (FOAF)
 http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial
 College London, SW7  2AZ, UK.
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