Sent to CCL by: =?ISO-8859-1?Q?=22Emilio_J=2E_Ju=E1rez-P=E9rez=22?= [ejjuarezperez~~gmail.com] Hello,Now Gaussian can write down .wfx files which they are an extended version of the wfn files. These wfx files can store the information neccesary to have the correct electronic density from ECP basis sets. These .wfx files can be read by QTAIM software as AIMAll. However, I think that AIM2000 or older software is not able to open wfx files. I have read in literature several times the trick that you have commmented. This workaround is not so bad if the structure is optimized. After you can dress such structure with an available basis set. I found that the critical point properties are not quite differents but I found discrepancies in basin integrated properties. Then, careful with this approach and use it depending that you are going to looking for.
Cheers. On 21/11/11 12:25, A. anglea a.anglea90:-:yahoo.com wrote:
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,>