CCL: AIM calculation - ECP

 Sent to CCL by: "Johannes Hachmann" [jh|,|]
 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
 Dr. Johannes Hachmann
 Postdoctoral Fellow
 Harvard University
 Department of Chemistry and Chemical Biology
 12 Oxford St, Rm M104A
 Cambridge, MA 02138
 eMail: jh]-[
 > -----Original Message-----
 > From:]-[
 > []-[]
 On Behalf
 > Of A. anglea
 > Sent: Monday, November 21, 2011 06:26
 > To: Hachmann, Johannes
 > Subject: CCL: AIM calculation - ECP
 > Sent to CCL by: "A.  anglea" [a.anglea90#,]
 > 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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