is there any way to do SAPT calculation for Pb compounds? now we can use def2-ECPs but STO-3G does not contain Pb. So is there any possible way to do this?
Thanks a lot!
You’re welcome to use
def2-sv(p), for instance, as an orbital basis that includes lead. I don’t expect the results to be too good, esp. if the Pb is close to the interaction site. See the note at the end of docs about choosing fitting bases for heavy atoms, too. Also, while I don’t know any obstacles, I also don’t know that SAPT+ECP has been run before.
Thank you so much for your response Loria. I highly appreciate it! I actually looking for Pb-water and Pb-halide complexes. lets see how it goes.