Molcas Forum

filippo_m

Member

Registered: 2016-12-08

Posts: 2

Embedded Cluster Calculation

Dear All,
I write ask an advice for the use of Embedded Cluster Calculation and of the AIEMP (or AIMP).
I would like to apply this procedure to perovskites.
According to my understanding the basic steps are:
1) Definition of the central cluster where the electrons are considered quantum mechanically (I want to use the CASSCF).
2) The part just around the central cluster that is described by the AIEMP.
3) The external part that is described by point charges in the crystal.

My main problem is to build the input properly, in particular on how to introduce the AIEMP. I have seen that molcas has a very rich library for this purpose, however in my case I believe I have to develop a specific AIEMP.
There is any tool in molcas that allows to do that? Does someone knows about any procedure to do it?

Thanks for the help.