CCL: AIM calculation - ECP

 Sent to CCL by: "Johannes Hachmann" [jh|,|chemistry.harvard.edu]
 Dear Anglea,
 Considering the idea behind AIM I think you should perform the AIM analysis
 on the valence electron density only. I don't think you have to worry about
 the ECPs.
 The inner shells will essentially have atomic character anyways and - if
 included - will lead to numerical issues due to the large densities, which
 will require either massive or sophisticated grids.
 Best wishes
 Johannes
 -----------------------------------------------
 Dr. Johannes Hachmann
 Postdoctoral Fellow
 Harvard University
 Department of Chemistry and Chemical Biology
 12 Oxford St, Rm M104A
 Cambridge, MA 02138
 USA
 eMail: jh]-[chemistry.harvard.edu
 -----------------------------------------------
 > -----Original Message-----
 > From: owner-chemistry+jh==chemistry.harvard.edu]-[ccl.net
 > [mailto:owner-chemistry+jh==chemistry.harvard.edu]-[ccl.net]
 On Behalf
 > Of A. anglea a.anglea90:-:yahoo.com
 > Sent: Monday, November 21, 2011 06:26
 > To: Hachmann, Johannes
 > Subject: CCL: AIM calculation - ECP
 >
 >
 > Sent to CCL by: "A.  anglea" [a.anglea90#,#yahoo.com]
 > Dear All
 > I have been away from using AIM calculations for a long time for
 > small
 > molecules. As I am aware, AIM calculations are not available for ECP
 > basis
 > sets.
 > Is there anybody evaluated a trick or solved this issue?
 > If not, what advice/trick can be used to perform AIM combined with
 > ECP?
 > Is that possible to optimized the system using ECP and then generate
 > the
 > wavefunction using full electron basis set? (I don't think it is a
 > nice trick,
 > what do you think?)
 > I am using AIM2000 software
 > Cheers,
 >
 >
 >
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