I want to compute traceless cartesian electrostatic multipole moment tensors up to fourth order (hexadecapole), at CCSD(T)-F12 accuracy using a large basis set. I'd like to be able to choose the expansion center, and to do this for small molecules like water.
What code (program) can do this?
I know molpro can do it, but the license is quite expensive. I have access to Gaussian16 which gives the multipoles by default, but not traceless and not for this method, and i also can't figure out if there is a way to choose the expansion center coordinates.
It is not easy given a code to figure out if it has the required capabilities, and there are many codes, so some advice would very much appreciated!
