Being that ECPs are now implemented in the master version, is it now possible to run SAPT calculations with density fitting and ECPs for lets say Iodine. I checked the list of included basis sets (http://www.psicode.org/psi4manual/master/basissets_byelement.html#apdx-basiselement) and it appears some go from Rb to Rn, do they include ECP’s by default, judging from this example (https://github.com/psi4/psi4/blob/master/samples/dfmp2-ecp/input.dat) they do? Also, if a basis set is inputed manually and it has an ECP how will the density fitting procedure handle this by default?
I am looking to perform some RI-MP2 frequency calculations but I’ve noticed that analytic gradients are still unavailable… are there any benchmark how this performs in terms of speed and ram/disk usage compared to the number of basis functions?
Thanks a lot,
and sorry for the bunch of questions.