ECP optimization

Hello Everyone.

I have been using the psi4 program for not so long, nevertheless, I found it very useful for some computationals studies that I have been performing.

Currently I am planning to perform some caculations related to transition metal clusters, since there are so many problems related to this kind of simulations it would be really nice to speed up the calculations (I will start by computing a stochastic study for a Co6 cluster). In the CFOUR interface there is the option to use a ecp but do not know how to set the basis set and the ecp as well.

Is there any way to do it, if so, could anybody give me some guidance.

Thanks a lot.

ECPs are a much- and long-wished feature for Psi4. I regret it, but we simply don’t have them at present.