CCL: AIM calculation - ECP
- From: "A. anglea" <a.anglea90%yahoo.com>
- Subject: CCL: AIM calculation - ECP
- Date: Mon, 21 Nov 2011 06:25:37 -0500
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,