From owner-chemistry*- at -*ccl.net Mon Nov 21 16:46:01 2011 From: "Johannes Hachmann jh]![chemistry.harvard.edu" To: CCL Subject: CCL: AIM calculation - ECP Message-Id: <-45915-111121162457-20361-pNhmntXPTuOr6ODLLFC6aQ++server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 21 Nov 2011 16:24:23 -0500 MIME-Version: 1.0 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, > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/